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PUBCHEM-ZINC02033145

 MMsINC code: MMs02859732
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc(ccc1)C
InChI:   InChI=1/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -2.10361  SlogP: 0.70652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302546  Sterimol/B1: 2.25383  Sterimol/B2: 2.84945  Sterimol/B3: 3.18154
  Sterimol/B4: 5.73318  Sterimol/L: 16.5454 
 
 Surface and Volume Properties
  Accessible surface: 507.938  Positive charged surface: 362.299  Negative charged surface: 145.639  Volume: 246.375
  Hydrophobic surface: 413.087  Hydrophilic surface: 94.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02859731
PUBCHEM-ZINC02033145