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NCID-ZINC01669840

 MMsINC code: MMs02305924
Type: Ionized
Formula: C7H18NO+
SMILES:   OCC([NH2+]CCC)(C)C
InChI:   InChI=1/C7H17NO/c1-4-5-8-7(2,3)6-9/h8-9H,4-6H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.31395  SlogP: -0.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168641  Sterimol/B1: 3.19106  Sterimol/B2: 3.20839  Sterimol/B3: 3.65265
  Sterimol/B4: 3.65275  Sterimol/L: 11.7949 
 
 Surface and Volume Properties
  Accessible surface: 354.763  Positive charged surface: 285.874  Negative charged surface: 68.8887  Volume: 161
  Hydrophobic surface: 240.129  Hydrophilic surface: 114.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02305923
NCID-ZINC01669840