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IBS-ZINC04728783

 MMsINC code: MMs01889632
Type: Neutral
Formula: C14H21NO
SMILES:   OC1(CC(N(C)C(C1)C)C)c1ccccc1
InChI:   InChI=1/C14H21NO/c1-11-9-14(16,10-12(2)15(11)3)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/t11-,12+,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.26059  SlogP: 2.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132648  Sterimol/B1: 2.26611  Sterimol/B2: 3.43683  Sterimol/B3: 3.67723
  Sterimol/B4: 7.21108  Sterimol/L: 12.8702 
 
 Surface and Volume Properties
  Accessible surface: 442.249  Positive charged surface: 307.873  Negative charged surface: 134.376  Volume: 237.625
  Hydrophobic surface: 376.316  Hydrophilic surface: 65.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01889633
IBS-ZINC04728783