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NCID-ZINC01665205

 MMsINC code: MMs02301364
Type: Neutral
Formula: C13H19NO2
SMILES:   OC(=O)C(Nc1cc(ccc1)C)(CC)CC
InChI:   InChI=1/C13H19NO2/c1-4-13(5-2,12(15)16)14-11-8-6-7-10(3)9-11/h6-9,14H,4-5H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.70906  SlogP: 3.05032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262395  Sterimol/B1: 2.2893  Sterimol/B2: 4.07418  Sterimol/B3: 4.15261
  Sterimol/B4: 7.35896  Sterimol/L: 12.2528 
 
 Surface and Volume Properties
  Accessible surface: 439.301  Positive charged surface: 279.991  Negative charged surface: 159.311  Volume: 231.25
  Hydrophobic surface: 319.07  Hydrophilic surface: 120.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02301365
NCID-ZINC01665205