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ENAMINE-ZINC07001005

 MMsINC code: MMs01718036
Type: Neutral
Formula: C19H17NO4
SMILES:   o1c2c(nc1/C(=C/c1cc(C)c(O)c(c1)C)/CC(O)=O)cccc2
InChI:   InChI=1/C19H17NO4/c1-11-7-13(8-12(2)18(11)23)9-14(10-17(21)22)19-20-15-5-3-4-6-16(15)24-19/h3-9,23H,10H2,1-2H3,(H,21,22)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -3.94033  SlogP: 4.16554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304646  Sterimol/B1: 2.1898  Sterimol/B2: 2.7121  Sterimol/B3: 3.47394
  Sterimol/B4: 8.479  Sterimol/L: 16.6111 
 
 Surface and Volume Properties
  Accessible surface: 566.653  Positive charged surface: 340.13  Negative charged surface: 226.524  Volume: 305
  Hydrophobic surface: 422.765  Hydrophilic surface: 143.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01718037
ENAMINE-ZINC07001005