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PUBCHEM-ZINC05134754

 MMsINC code: MMs03209721
Type: Ionized
Formula: C12H22NO+
SMILES:   OC1C2C(C3C(CCC3)C1[NH3+])CCC2
InChI:   InChI=1/C12H21NO/c13-11-9-5-1-3-7(9)8-4-2-6-10(8)12(11)14/h7-12,14H,1-6,13H2/p+1/t7-,8-,9+,10-,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.314 g/mol  logS: -2.27123  SlogP: 0.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266793  Sterimol/B1: 3.18589  Sterimol/B2: 3.66295  Sterimol/B3: 3.69196
  Sterimol/B4: 5.14859  Sterimol/L: 10.2095 
 
 Surface and Volume Properties
  Accessible surface: 392.089  Positive charged surface: 334.055  Negative charged surface: 58.0345  Volume: 210.625
  Hydrophobic surface: 311.121  Hydrophilic surface: 80.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs03209720
PUBCHEM-ZINC05134754