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OAKWOOD-ZINC04241068

 MMsINC code: MMs02548350
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8181 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: 0.0554322  Sterimol/B1: 2.60588  Sterimol/B2: 3.67285  Sterimol/B3: 3.93547
  Sterimol/B4: 9.79746  Sterimol/L: 18.1455 
 
 Surface and Volume Properties
  Accessible surface: 687.966  Positive charged surface: 425.192  Negative charged surface: 262.774  Volume: 365
  Hydrophobic surface: 503.747  Hydrophilic surface: 184.219
 
 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


MMs02548351
OAKWOOD-ZINC04241068