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NCID-ZINC05808253

 MMsINC code: MMs02498298
Type: Ionized
Formula: C10H20NO3+
SMILES:   O(C(=O)CC(O)(C)C1[NH2+]CCC1)CC
InChI:   InChI=1/C10H19NO3/c1-3-14-9(12)7-10(2,13)8-5-4-6-11-8/h8,11,13H,3-7H2,1-2H3/p+1/t8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=15.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.274 g/mol  logS: -0.62744  SlogP: -0.5836  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0787064  Sterimol/B1: 3.00872  Sterimol/B2: 3.01875  Sterimol/B3: 3.50862
  Sterimol/B4: 4.80156  Sterimol/L: 14.3368 
 
 Surface and Volume Properties
  Accessible surface: 432.303  Positive charged surface: 347.011  Negative charged surface: 85.2919  Volume: 208.625
  Hydrophobic surface: 309.619  Hydrophilic surface: 122.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02498297
NCID-ZINC05808253