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NCID-ZINC05024088

 MMsINC code: MMs02429560
Type: Neutral
Formula: C16H13NO3
SMILES:   OC(=O)c1ccccc1\N=C\C(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H13NO3/c1-11-6-8-12(9-7-11)15(18)10-17-14-5-3-2-4-13(14)16(19)20/h2-10H,1H3,(H,19,20)/b17-10+

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Potential Energy
Epot(MMFF94)=82.9617 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: 0.037777  Sterimol/B1: 2.40678  Sterimol/B2: 3.76785  Sterimol/B3: 4.06393
  Sterimol/B4: 5.32143  Sterimol/L: 15.4701 
 
 Surface and Volume Properties
  Accessible surface: 505.58  Positive charged surface: 281.79  Negative charged surface: 223.79  Volume: 256.625
  Hydrophobic surface: 366.964  Hydrophilic surface: 138.616
 
 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


MMs02429561
NCID-ZINC05024088