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PUBCHEM-ZINC05575152

 MMsINC code: MMs03311368
Type: Neutral
Formula: C13H19NO2
SMILES:   OC1(CN(C)C(CC1O)c1ccccc1)C
InChI:   InChI=1/C13H19NO2/c1-13(16)9-14(2)11(8-12(13)15)10-6-4-3-5-7-10/h3-7,11-12,15-16H,8-9H2,1-2H3/t11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.52907  SlogP: 1.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155003  Sterimol/B1: 3.39732  Sterimol/B2: 3.82863  Sterimol/B3: 4.52689
  Sterimol/B4: 4.65294  Sterimol/L: 12.9808 
 
 Surface and Volume Properties
  Accessible surface: 436.642  Positive charged surface: 316.237  Negative charged surface: 120.405  Volume: 229.5
  Hydrophobic surface: 341.69  Hydrophilic surface: 94.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03311369
PUBCHEM-ZINC05575152