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OTAVA-ZINC01938804

 MMsINC code: MMs02570583
Type: Neutral
Formula: C25H25NO5
SMILES:   O(CC)c1ccccc1NC(=O)c1ccc(OC(C(OCc2ccccc2)=O)C)cc1
InChI:   InChI=1/C25H25NO5/c1-3-29-23-12-8-7-11-22(23)26-24(27)20-13-15-21(16-14-20)31-18(2)25(28)30-17-19-9-5-4-6-10-19/h4-16,18H,3,17H2,1-2H3,(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.28612  SlogP: 5.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391696  Sterimol/B1: 2.09628  Sterimol/B2: 4.47971  Sterimol/B3: 5.03853
  Sterimol/B4: 8.93613  Sterimol/L: 22.6112 
 
 Surface and Volume Properties
  Accessible surface: 780.615  Positive charged surface: 466.854  Negative charged surface: 313.76  Volume: 411
  Hydrophobic surface: 651.903  Hydrophilic surface: 128.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.