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ENAMINE-ZINC02631692

 MMsINC code: MMs01262758
Type: Neutral
Formula: C15H14N2O3
SMILES:   O=C1N2CCc3c([nH]c4c3cccc4)C2(CC1)C(O)=O
InChI:   InChI=1/C15H14N2O3/c18-12-5-7-15(14(19)20)13-10(6-8-17(12)15)9-3-1-2-4-11(9)16-13/h1-4,16H,5-8H2,(H,19,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -2.28008  SlogP: 1.93777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139948  Sterimol/B1: 3.73808  Sterimol/B2: 3.8356  Sterimol/B3: 4.24253
  Sterimol/B4: 4.75499  Sterimol/L: 12.6828 
 
 Surface and Volume Properties
  Accessible surface: 458.838  Positive charged surface: 280.485  Negative charged surface: 172.51  Volume: 247.375
  Hydrophobic surface: 328.207  Hydrophilic surface: 130.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01262759
ENAMINE-ZINC02631692