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PUBCHEM-ZINC00000854

 MMsINC code: MMs02625275
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.724 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: 0.201412  Sterimol/B1: 2.56178  Sterimol/B2: 2.83573  Sterimol/B3: 5.53025
  Sterimol/B4: 6.11454  Sterimol/L: 12.114 
 
 Surface and Volume Properties
  Accessible surface: 450.553  Positive charged surface: 337.552  Negative charged surface: 113.002  Volume: 250.125
  Hydrophobic surface: 379.805  Hydrophilic surface: 70.748
 
 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


MMs02625276
PUBCHEM-ZINC00000854