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CHEMDIV-ZINC04862817

 MMsINC code: MMs00958722
Type: Ionized
Formula: C9H18NO2+
SMILES:   O(C(=O)C1[NH2+]C(CCC1)C)CC
InChI:   InChI=1/C9H17NO2/c1-3-12-9(11)8-6-4-5-7(2)10-8/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=18.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -1.14983  SlogP: 0.0539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113285  Sterimol/B1: 2.79261  Sterimol/B2: 3.69933  Sterimol/B3: 3.95367
  Sterimol/B4: 3.96122  Sterimol/L: 12.5908 
 
 Surface and Volume Properties
  Accessible surface: 398.586  Positive charged surface: 313.305  Negative charged surface: 85.2804  Volume: 184.25
  Hydrophobic surface: 297.541  Hydrophilic surface: 101.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00958721
CHEMDIV-ZINC04862817