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PUBCHEM-ZINC03619107

 MMsINC code: MMs03023674
Type: Ionized
Formula: C13H22NO+
SMILES:   O(C)c1ccccc1CC([NH2+]C(C)C)C
InChI:   InChI=1/C13H21NO/c1-10(2)14-11(3)9-12-7-5-6-8-13(12)15-4/h5-8,10-11,14H,9H2,1-4H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.19447  SlogP: 1.59797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396626  Sterimol/B1: 2.38761  Sterimol/B2: 4.73961  Sterimol/B3: 4.96678
  Sterimol/B4: 6.26886  Sterimol/L: 10.9323 
 
 Surface and Volume Properties
  Accessible surface: 452.869  Positive charged surface: 335.416  Negative charged surface: 117.453  Volume: 240.375
  Hydrophobic surface: 391.557  Hydrophilic surface: 61.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03023673
PUBCHEM-ZINC03619107