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PUBCHEM-ZINC06578332

 MMsINC code: MMs03805977
Type: Ionized
Formula: C15H14NO2-
SMILES:   O=C([O-])CN1C=CC=CC1\C=C\c1ccccc1
InChI:   InChI=1/C15H15NO2/c17-15(18)12-16-11-5-4-8-14(16)10-9-13-6-2-1-3-7-13/h1-11,14H,12H2,(H,17,18)/p-1/b10-9+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=64.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.282 g/mol  logS: -2.94567  SlogP: 1.2038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854772  Sterimol/B1: 2.84359  Sterimol/B2: 3.92515  Sterimol/B3: 4.30462
  Sterimol/B4: 5.53384  Sterimol/L: 13.5842 
 
 Surface and Volume Properties
  Accessible surface: 473.466  Positive charged surface: 259.159  Negative charged surface: 214.308  Volume: 244.375
  Hydrophobic surface: 381.847  Hydrophilic surface: 91.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03805976
PUBCHEM-ZINC06578332