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PUBCHEM-ZINC02011481

 MMsINC code: MMs02849516
Type: Neutral
Formula: C14H21NO
SMILES:   OC(CNC(C)C)c1ccc(cc1)C1CC1
InChI:   InChI=1/C14H21NO/c1-10(2)15-9-14(16)13-7-5-12(6-8-13)11-3-4-11/h5-8,10-11,14-16H,3-4,9H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.97958  SlogP: 2.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628863  Sterimol/B1: 2.73654  Sterimol/B2: 3.18751  Sterimol/B3: 3.89834
  Sterimol/B4: 4.71636  Sterimol/L: 15.7249 
 
 Surface and Volume Properties
  Accessible surface: 487.898  Positive charged surface: 320.171  Negative charged surface: 167.728  Volume: 247.125
  Hydrophobic surface: 353.027  Hydrophilic surface: 134.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02849517
PUBCHEM-ZINC02011481