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NCID-ZINC05734831

 MMsINC code: MMs02492711
Type: Ionized
Formula: C9H18NO2+
SMILES:   O(C(=O)CC1[NH2+]CCCC1)CC
InChI:   InChI=1/C9H17NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h8,10H,2-7H2,1H3/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.23393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -0.70454  SlogP: 0.0555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569591  Sterimol/B1: 2.89642  Sterimol/B2: 3.10853  Sterimol/B3: 3.60949
  Sterimol/B4: 4.17169  Sterimol/L: 13.5394 
 
 Surface and Volume Properties
  Accessible surface: 406.193  Positive charged surface: 334.042  Negative charged surface: 72.151  Volume: 185.125
  Hydrophobic surface: 321.398  Hydrophilic surface: 84.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02492710
NCID-ZINC05734831