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NCID-ZINC04721382

 MMsINC code: MMs02397071
Type: Neutral
Formula: C15H21NO2
SMILES:   OC1CC(N2CCc3cc(O)ccc3C2)CCC1
InChI:   InChI=1/C15H21NO2/c17-14-3-1-2-13(9-14)16-7-6-11-8-15(18)5-4-12(11)10-16/h4-5,8,13-14,17-18H,1-3,6-7,9-10H2/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -1.83163  SlogP: 2.32017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936367  Sterimol/B1: 2.40434  Sterimol/B2: 3.61167  Sterimol/B3: 3.87988
  Sterimol/B4: 5.95682  Sterimol/L: 14.5017 
 
 Surface and Volume Properties
  Accessible surface: 474.96  Positive charged surface: 345.702  Negative charged surface: 129.258  Volume: 252.375
  Hydrophobic surface: 370.363  Hydrophilic surface: 104.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02397072
NCID-ZINC04721382