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CHEMDIV-ZINC00266827

 MMsINC code: MMs00848410
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(=O)C(Cc1ccccc1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C17H23NO3/c19-16(18-15-9-5-2-6-10-15)12-14(17(20)21)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,18,19)(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.69786  SlogP: 2.76887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656459  Sterimol/B1: 2.80221  Sterimol/B2: 3.47098  Sterimol/B3: 4.48445
  Sterimol/B4: 4.50735  Sterimol/L: 17.1225 
 
 Surface and Volume Properties
  Accessible surface: 554.003  Positive charged surface: 391.193  Negative charged surface: 162.81  Volume: 291
  Hydrophobic surface: 463.2  Hydrophilic surface: 90.803
 
 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


MMs00848411
CHEMDIV-ZINC00266827