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PUBCHEM-ZINC01259068

 MMsINC code: MMs02792224
Type: Neutral
Formula: C15H11NO3
SMILES:   OC(=O)Cc1cc(ccc1)-c1cc(N=C=O)ccc1
InChI:   InChI=1/C15H11NO3/c17-10-16-14-6-2-5-13(9-14)12-4-1-3-11(7-12)8-15(18)19/h1-7,9H,8H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -3.77244  SlogP: 2.94797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032556  Sterimol/B1: 2.54792  Sterimol/B2: 2.7224  Sterimol/B3: 3.46999
  Sterimol/B4: 7.00498  Sterimol/L: 15.766 
 
 Surface and Volume Properties
  Accessible surface: 473.801  Positive charged surface: 243.258  Negative charged surface: 219.472  Volume: 236
  Hydrophobic surface: 287.722  Hydrophilic surface: 186.079
 
 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


MMs02792225
PUBCHEM-ZINC01259068