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NCID-ZINC05607564

 MMsINC code: MMs02480048
Type: Neutral
Formula: C29H29N3O8
SMILES:   O(C(=O)CNC(OCc1ccccc1)=O)c1ccccc1C(=O)NC(Cc1ccccc1)C(=O)NCC(
OC)=O
InChI:   InChI=1/C29H29N3O8/c1-38-25(33)17-30-28(36)23(16-20-10-4-2-5-11-20)32-27(35)22-14-8-9-15-24(22)40-26(34)18-31-29(37)39-19-21-12-6-3-7-13-21/h2-15,23H,16-19H2,1H3,(H,30,36)(H,31,37)(H,32,35)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.564 g/mol  logS: -6.30457  SlogP: 2.41507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142344  Sterimol/B1: 2.16487  Sterimol/B2: 4.92218  Sterimol/B3: 6.39494
  Sterimol/B4: 14.1764  Sterimol/L: 20.2327 
 
 Surface and Volume Properties
  Accessible surface: 896.385  Positive charged surface: 570.035  Negative charged surface: 326.351  Volume: 507.625
  Hydrophobic surface: 698.272  Hydrophilic surface: 198.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.