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CHEMDIV-ZINC04030713

 MMsINC code: MMs00923100
Type: Ionized
Formula: C16H24NO+
SMILES:   OC1CCCCC1[NH+]1CC(CC1)c1ccccc1
InChI:   InChI=1/C16H23NO/c18-16-9-5-4-8-15(16)17-11-10-14(12-17)13-6-2-1-3-7-13/h1-3,6-7,14-16,18H,4-5,8-12H2/p+1/t14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.374 g/mol  logS: -2.27196  SlogP: 1.3623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922621  Sterimol/B1: 3.36724  Sterimol/B2: 3.37045  Sterimol/B3: 3.56347
  Sterimol/B4: 5.22611  Sterimol/L: 15.1974 
 
 Surface and Volume Properties
  Accessible surface: 500.365  Positive charged surface: 374.334  Negative charged surface: 126.031  Volume: 268.125
  Hydrophobic surface: 454.834  Hydrophilic surface: 45.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00923099
CHEMDIV-ZINC04030713