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PUBCHEM-ZINC05580462

 MMsINC code: MMs03313247
Type: Neutral
Formula: C30H37N3O5
SMILES:   O(Cc1c2c(n(C)c1COC(=O)NC1CCCCC1)c1c(cc(cc1)C=O)cc2)C(=O)NC1C
CCCC1
InChI:   InChI=1/C30H37N3O5/c1-33-27(19-38-30(36)32-23-10-6-3-7-11-23)26(18-37-29(35)31-22-8-4-2-5-9-22)25-15-13-21-16-20(17-34)12-14-24(21)28(25)33/h12-17,22-23H,2-11,18-19H2,1H3,(H,31,35)(H,32,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.642 g/mol  logS: -6.99388  SlogP: 7.1538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0630402  Sterimol/B1: 3.30588  Sterimol/B2: 4.21088  Sterimol/B3: 5.79548
  Sterimol/B4: 10.4815  Sterimol/L: 19.596 
 
 Surface and Volume Properties
  Accessible surface: 866.648  Positive charged surface: 613.372  Negative charged surface: 238.463  Volume: 509
  Hydrophobic surface: 694.047  Hydrophilic surface: 172.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.