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PUBCHEM-ZINC00000460

 MMsINC code: MMs02625160
Type: Neutral
Formula: C15H23NO
SMILES:   Oc1cc(ccc1)C1(CCCCN(C1)C)CC
InChI:   InChI=1/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.30155  SlogP: 3.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203302  Sterimol/B1: 2.49315  Sterimol/B2: 3.80426  Sterimol/B3: 5.1577
  Sterimol/B4: 5.78524  Sterimol/L: 12.2005 
 
 Surface and Volume Properties
  Accessible surface: 450.151  Positive charged surface: 339.648  Negative charged surface: 110.503  Volume: 249.125
  Hydrophobic surface: 378.16  Hydrophilic surface: 71.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02625161
PUBCHEM-ZINC00000460