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PUBCHEM-ZINC02000991

 MMsINC code: MMs02843273
Type: Ionized
Formula: C14H20NO+
SMILES:   Oc1cc(ccc1)C12CC([NH+](C1)C)CCC2
InChI:   InChI=1/C14H19NO/c1-15-10-14(7-3-5-12(15)9-14)11-4-2-6-13(16)8-11/h2,4,6,8,12,16H,3,5,7,9-10H2,1H3/p+1/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.32 g/mol  logS: -1.78534  SlogP: 1.1009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183939  Sterimol/B1: 2.46799  Sterimol/B2: 2.62483  Sterimol/B3: 4.9468
  Sterimol/B4: 5.35141  Sterimol/L: 12.4427 
 
 Surface and Volume Properties
  Accessible surface: 435.366  Positive charged surface: 332.114  Negative charged surface: 103.252  Volume: 234.125
  Hydrophobic surface: 350.899  Hydrophilic surface: 84.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02843272
PUBCHEM-ZINC02000991