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OAKWOOD-ZINC02529026

 MMsINC code: MMs02544827
Type: Neutral
Formula: C21H25NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(NC(OC(C)(C)C)=O)CC(O)=O
InChI:   InChI=1/C21H25NO5/c1-21(2,3)27-20(25)22-18(13-19(23)24)16-9-11-17(12-10-16)26-14-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.2855  SlogP: 4.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524905  Sterimol/B1: 3.07611  Sterimol/B2: 3.63403  Sterimol/B3: 4.54758
  Sterimol/B4: 8.61524  Sterimol/L: 18.3136 
 
 Surface and Volume Properties
  Accessible surface: 687.421  Positive charged surface: 424.782  Negative charged surface: 262.639  Volume: 363.25
  Hydrophobic surface: 510.209  Hydrophilic surface: 177.212
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02544828
OAKWOOD-ZINC02529026