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OTAVA-ZINC00435012

 MMsINC code: MMs02555137
Type: Neutral
Formula: C18H15NO4
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H15NO4/c1-10(2)11-3-6-13(7-4-11)19-16(20)14-8-5-12(18(22)23)9-15(14)17(19)21/h3-10H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.321 g/mol  logS: -5.23235  SlogP: 3.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242301  Sterimol/B1: 2.37422  Sterimol/B2: 3.59449  Sterimol/B3: 4.756
  Sterimol/B4: 4.87501  Sterimol/L: 17.92 
 
 Surface and Volume Properties
  Accessible surface: 536.549  Positive charged surface: 305.91  Negative charged surface: 230.639  Volume: 285.875
  Hydrophobic surface: 329.082  Hydrophilic surface: 207.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02555138
OTAVA-ZINC00435012