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PUBCHEM-ZINC03100953

 MMsINC code: MMs02993734
Type: Ionized
Formula: C10H20NO3+
SMILES:   O1CC[NH+](CC1)CC(C(OCC)=O)C
InChI:   InChI=1/C10H19NO3/c1-3-14-10(12)9(2)8-11-4-6-13-7-5-11/h9H,3-8H2,1-2H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=34.6824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.274 g/mol  logS: -0.57459  SlogP: -0.8993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932757  Sterimol/B1: 2.92415  Sterimol/B2: 3.34549  Sterimol/B3: 4.06638
  Sterimol/B4: 4.30829  Sterimol/L: 14.4167 
 
 Surface and Volume Properties
  Accessible surface: 442.786  Positive charged surface: 362.12  Negative charged surface: 80.6658  Volume: 212.875
  Hydrophobic surface: 339.761  Hydrophilic surface: 103.025
 
 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:


MMs02993733
PUBCHEM-ZINC03100953