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PUBCHEM-ZINC06503001

 MMsINC code: MMs03772137
Type: Neutral
Formula: C17H14N2O3
SMILES:   O(C(=O)c1cc2c(cc1)cccc2)CC(=O)C(C(=N)C)C#N
InChI:   InChI=1/C17H14N2O3/c1-11(19)15(9-18)16(20)10-22-17(21)14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15,19H,10H2,1H3/b19-11-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=69.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -4.64916  SlogP: 2.74515  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0392971  Sterimol/B1: 2.07629  Sterimol/B2: 2.85107  Sterimol/B3: 5.21803
  Sterimol/B4: 5.90852  Sterimol/L: 17.2385 
 
 Surface and Volume Properties
  Accessible surface: 547.618  Positive charged surface: 276.938  Negative charged surface: 260.422  Volume: 279.875
  Hydrophobic surface: 378.621  Hydrophilic surface: 168.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03772138
PUBCHEM-ZINC06503001