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ACROSORGANICS-ZINC01667566

 MMsINC code: MMs00010456
Type: Ionized
Formula: C10H16NO+
SMILES:   OCC[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-9(11-7-8-12)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.22566  SlogP: 0.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162733  Sterimol/B1: 2.00688  Sterimol/B2: 3.07828  Sterimol/B3: 4.02868
  Sterimol/B4: 6.45512  Sterimol/L: 12.0263 
 
 Surface and Volume Properties
  Accessible surface: 397.567  Positive charged surface: 282.988  Negative charged surface: 114.58  Volume: 188.25
  Hydrophobic surface: 317.941  Hydrophilic surface: 79.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00010455
ACROSORGANICS-ZINC01667566