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ASINEX-ZINC00186822

 MMsINC code: MMs00087754
Type: Neutral
Formula: C15H13NO3
SMILES:   Oc1ccccc1N1C(=O)C2C(C3CC2C=C3)C1=O
InChI:   InChI=1/C15H13NO3/c17-11-4-2-1-3-10(11)16-14(18)12-8-5-6-9(7-8)13(12)15(16)19/h1-6,8-9,12-13,17H,7H2/t8-,9+,12+,13-

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Potential Energy
Epot(MMFF94)=85.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.273 g/mol  logS: -1.99982  SlogP: 1.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121318  Sterimol/B1: 2.75009  Sterimol/B2: 3.95094  Sterimol/B3: 4.00419
  Sterimol/B4: 4.89997  Sterimol/L: 13.4044 
 
 Surface and Volume Properties
  Accessible surface: 439.803  Positive charged surface: 256.907  Negative charged surface: 182.896  Volume: 236
  Hydrophobic surface: 310.361  Hydrophilic surface: 129.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.