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NCID-ZINC05834756

 MMsINC code: MMs02504365
Type: Ionized
Formula: C10H20NO3+
SMILES:   OC1C2[NH+](CC1O)CC(CC2O)CC
InChI:   InChI=1/C10H19NO3/c1-2-6-3-7(12)9-10(14)8(13)5-11(9)4-6/h6-10,12-14H,2-5H2,1H3/p+1/t6-,7-,8-,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=60.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.274 g/mol  logS: -0.27463  SlogP: -2.2339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240468  Sterimol/B1: 2.67376  Sterimol/B2: 4.00171  Sterimol/B3: 4.49635
  Sterimol/B4: 4.72684  Sterimol/L: 11.2721 
 
 Surface and Volume Properties
  Accessible surface: 392.938  Positive charged surface: 319.076  Negative charged surface: 73.8622  Volume: 201.875
  Hydrophobic surface: 242.084  Hydrophilic surface: 150.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02504364
NCID-ZINC05834756