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NCID-ZINC05700776

 MMsINC code: MMs02486863
Type: Ionized
Formula: C9H21N2O4+
SMILES:   O1C(C([O-])C[NH3+])C(OC1(C)C)C(O)C[NH3+]
InChI:   InChI=1/C9H19N2O4/c1-9(2)14-7(5(12)3-10)8(15-9)6(13)4-11/h5-8,12H,3-4,10-11H2,1-2H3/q-1/p+2/t5-,6-,7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: 0.26458  SlogP: -2.8497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162698  Sterimol/B1: 2.1424  Sterimol/B2: 2.38625  Sterimol/B3: 4.89081
  Sterimol/B4: 7.48825  Sterimol/L: 11.6227 
 
 Surface and Volume Properties
  Accessible surface: 444.065  Positive charged surface: 371.401  Negative charged surface: 72.6636  Volume: 213.25
  Hydrophobic surface: 218.574  Hydrophilic surface: 225.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs02486862
NCID-ZINC05700776