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ACROSORGANICS-ZINC05134083

 MMsINC code: MMs00018673
Type: Ionized
Formula: C7H17N2O2+
SMILES:   OC(CN1CC[NH2+]CC1)CO
InChI:   InChI=1/C7H16N2O2/c10-6-7(11)5-9-3-1-8-2-4-9/h7-8,10-11H,1-6H2/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: 1.02526  SlogP: -2.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118335  Sterimol/B1: 2.72182  Sterimol/B2: 2.73048  Sterimol/B3: 3.6296
  Sterimol/B4: 4.7158  Sterimol/L: 11.6468 
 
 Surface and Volume Properties
  Accessible surface: 359.691  Positive charged surface: 317.189  Negative charged surface: 42.5028  Volume: 166.25
  Hydrophobic surface: 226.943  Hydrophilic surface: 132.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00018672
ACROSORGANICS-ZINC05134083