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NCID-ZINC01681251

 MMsINC code: MMs02315211
Type: Ionized
Formula: C7H18NO+
SMILES:   OCC([NH2+]C(C)C)CC
InChI:   InChI=1/C7H17NO/c1-4-7(5-9)8-6(2)3/h6-9H,4-5H2,1-3H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.31395  SlogP: -0.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228153  Sterimol/B1: 2.08184  Sterimol/B2: 2.89253  Sterimol/B3: 3.28279
  Sterimol/B4: 6.07758  Sterimol/L: 9.53035 
 
 Surface and Volume Properties
  Accessible surface: 346.988  Positive charged surface: 276.818  Negative charged surface: 70.1698  Volume: 158.125
  Hydrophobic surface: 240.173  Hydrophilic surface: 106.815
 
 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:


MMs02315210
NCID-ZINC01681251