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PUBCHEM-ZINC06030854

 MMsINC code: MMs03503363
Type: Neutral
Formula: C16H23NO
SMILES:   Oc1cc2CCCc2cc1CN1CCCCC1C
InChI:   InChI=1/C16H23NO/c1-12-5-2-3-8-17(12)11-15-9-13-6-4-7-14(13)10-16(15)18/h9-10,12,18H,2-8,11H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -3.33676  SlogP: 3.52164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118408  Sterimol/B1: 2.30446  Sterimol/B2: 2.78141  Sterimol/B3: 4.22856
  Sterimol/B4: 6.30329  Sterimol/L: 13.9913 
 
 Surface and Volume Properties
  Accessible surface: 484.708  Positive charged surface: 366.751  Negative charged surface: 117.956  Volume: 262.5
  Hydrophobic surface: 427.808  Hydrophilic surface: 56.9
 
 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


MMs03503364
PUBCHEM-ZINC06030854