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NCID-ZINC01726739

 MMsINC code: MMs02350426
Type: Neutral
Formula: C13H19NO2
SMILES:   OC(=O)C(NCc1ccccc1)C(CC)C
InChI:   InChI=1/C13H19NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.36719  SlogP: 2.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123685  Sterimol/B1: 2.52113  Sterimol/B2: 3.44028  Sterimol/B3: 3.56781
  Sterimol/B4: 7.50347  Sterimol/L: 13.1536 
 
 Surface and Volume Properties
  Accessible surface: 460.341  Positive charged surface: 290.893  Negative charged surface: 169.448  Volume: 234.75
  Hydrophobic surface: 334.721  Hydrophilic surface: 125.62
 
 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: no related molecules available.