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NCID-ZINC06003473

 MMsINC code: MMs02514940
Type: Neutral
Formula: C16H13NO4
SMILES:   Oc1c2c(C(=O)c3c(cc(cc3)CCN)C2=O)c(O)cc1
InChI:   InChI=1/C16H13NO4/c17-6-5-8-1-2-9-10(7-8)16(21)14-12(19)4-3-11(18)13(14)15(9)20/h1-4,7,18-19H,5-6,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.283 g/mol  logS: -2.88749  SlogP: 1.37437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346351  Sterimol/B1: 2.61731  Sterimol/B2: 2.95588  Sterimol/B3: 3.1727
  Sterimol/B4: 6.47609  Sterimol/L: 15.2321 
 
 Surface and Volume Properties
  Accessible surface: 485.553  Positive charged surface: 311.855  Negative charged surface: 173.698  Volume: 254.625
  Hydrophobic surface: 270.253  Hydrophilic surface: 215.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02514941
NCID-ZINC06003473