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SIAL-ZINC02384757

 MMsINC code: MMs03914212
Type: Neutral
Formula: C28H29NO5
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=
O
InChI:   InChI=1/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.542 g/mol  logS: -6.94986  SlogP: 5.39827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796906  Sterimol/B1: 3.38115  Sterimol/B2: 4.02114  Sterimol/B3: 5.08265
  Sterimol/B4: 9.29185  Sterimol/L: 18.7189 
 
 Surface and Volume Properties
  Accessible surface: 782.012  Positive charged surface: 456.626  Negative charged surface: 315.755  Volume: 445.625
  Hydrophobic surface: 603.214  Hydrophilic surface: 178.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03914213
SIAL-ZINC02384757