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NCID-ZINC01594931

 MMsINC code: MMs02249282
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)=13.1238 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: 0.18476  Sterimol/B1: 2.19834  Sterimol/B2: 2.42768  Sterimol/B3: 4.82783
  Sterimol/B4: 7.31277  Sterimol/L: 12.2771 
 
 Surface and Volume Properties
  Accessible surface: 447.379  Positive charged surface: 369.038  Negative charged surface: 78.3406  Volume: 213.375
  Hydrophobic surface: 208.102  Hydrophilic surface: 239.277
 
 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:


MMs02249281
NCID-ZINC01594931