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NCID-ZINC05024082

 MMsINC code: MMs02429554
Type: Neutral
Formula: C16H13NO3
SMILES:   OC(=O)c1ccc(\N=C\C(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C16H13NO3/c1-11-2-4-12(5-3-11)15(18)10-17-14-8-6-13(7-9-14)16(19)20/h2-10H,1H3,(H,19,20)/b17-10+

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Potential Energy
Epot(MMFF94)=71.5803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.284 g/mol  logS: -4.08429  SlogP: 3.27842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193577  Sterimol/B1: 2.52453  Sterimol/B2: 2.52886  Sterimol/B3: 3.25257
  Sterimol/B4: 5.92279  Sterimol/L: 17.1334 
 
 Surface and Volume Properties
  Accessible surface: 516.684  Positive charged surface: 274.601  Negative charged surface: 242.082  Volume: 256.125
  Hydrophobic surface: 359.794  Hydrophilic surface: 156.89
 
 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


MMs02429555
NCID-ZINC05024082