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ACROSORGANICS-ZINC01081446

 MMsINC code: MMs00008601
Type: Neutral
Formula: C15H15NO3
SMILES:   OC(=O)C(NC(=O)C)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -3.47356  SlogP: 1.97157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113639  Sterimol/B1: 2.04597  Sterimol/B2: 2.92913  Sterimol/B3: 4.16816
  Sterimol/B4: 7.52272  Sterimol/L: 13.6999 
 
 Surface and Volume Properties
  Accessible surface: 486.966  Positive charged surface: 266.115  Negative charged surface: 210.028  Volume: 248.625
  Hydrophobic surface: 359.707  Hydrophilic surface: 127.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00008602
ACROSORGANICS-ZINC01081446