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PUBCHEM-ZINC05848740

 MMsINC code: MMs03415397
Type: Neutral
Formula: C15H23NO
SMILES:   Oc1c2CCC(N(CC)CC)Cc2ccc1C
InChI:   InChI=1/C15H23NO/c1-4-16(5-2)13-8-9-14-12(10-13)7-6-11(3)15(14)17/h6-7,13,17H,4-5,8-10H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.15638  SlogP: 2.89966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150507  Sterimol/B1: 2.53563  Sterimol/B2: 3.98856  Sterimol/B3: 4.37036
  Sterimol/B4: 6.1095  Sterimol/L: 13.6878 
 
 Surface and Volume Properties
  Accessible surface: 474.533  Positive charged surface: 341.144  Negative charged surface: 133.389  Volume: 255.875
  Hydrophobic surface: 393.833  Hydrophilic surface: 80.7
 
 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


MMs03415398
PUBCHEM-ZINC05848740