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ACROSORGANICS-ZINC01081437

 MMsINC code: MMs00008596
Type: Neutral
Formula: C14H17NO3
SMILES:   OC(=O)C1CCCCC1NC(=O)c1ccccc1
InChI:   InChI=1/C14H17NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.5527  SlogP: 2.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186681  Sterimol/B1: 3.10844  Sterimol/B2: 4.61402  Sterimol/B3: 4.65201
  Sterimol/B4: 4.95501  Sterimol/L: 12.7082 
 
 Surface and Volume Properties
  Accessible surface: 461.671  Positive charged surface: 282.668  Negative charged surface: 179.003  Volume: 239.5
  Hydrophobic surface: 354.895  Hydrophilic surface: 106.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00008597
ACROSORGANICS-ZINC01081437