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OAKWOOD-ZINC04298630

 MMsINC code: MMs02552284
Type: Ionized
Formula: C9H17N2O2+
SMILES:   O1CCN(CC1)C(=O)C1[NH2+]CCC1
InChI:   InChI=1/C9H16N2O2/c12-9(8-2-1-3-10-8)11-4-6-13-7-5-11/h8,10H,1-7H2/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=43.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -0.24353  SlogP: -1.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155626  Sterimol/B1: 2.24553  Sterimol/B2: 3.25822  Sterimol/B3: 4.39002
  Sterimol/B4: 4.59919  Sterimol/L: 11.2753 
 
 Surface and Volume Properties
  Accessible surface: 386.914  Positive charged surface: 337.956  Negative charged surface: 48.9574  Volume: 187.25
  Hydrophobic surface: 299.226  Hydrophilic surface: 87.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02552283
OAKWOOD-ZINC04298630