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ACROSORGANICS-ZINC04977722

 MMsINC code: MMs00018641
Type: Ionized
Formula: C7H18NO2+
SMILES:   OC(C[NH2+]C(C)(C)C)CO
InChI:   InChI=1/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: 0.09036  SlogP: -1.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163075  Sterimol/B1: 1.969  Sterimol/B2: 3.50591  Sterimol/B3: 3.73093
  Sterimol/B4: 4.65899  Sterimol/L: 11.6507 
 
 Surface and Volume Properties
  Accessible surface: 364.119  Positive charged surface: 287.925  Negative charged surface: 76.1938  Volume: 167.5
  Hydrophobic surface: 219.123  Hydrophilic surface: 144.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00018640
ACROSORGANICS-ZINC04977722