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NCID-ZINC05700202

 MMsINC code: MMs02486634
Type: Neutral
Formula: C9H19NO4
SMILES:   O1C(C)C(O)C(N(C)C)C(O)C1OC
InChI:   InChI=1/C9H19NO4/c1-5-7(11)6(10(2)3)8(12)9(13-4)14-5/h5-9,11-12H,1-4H3/t5-,6+,7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.254 g/mol  logS: 0.27459  SlogP: -0.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125321  Sterimol/B1: 2.25837  Sterimol/B2: 3.11601  Sterimol/B3: 3.22783
  Sterimol/B4: 6.89136  Sterimol/L: 11.7139 
 
 Surface and Volume Properties
  Accessible surface: 408.249  Positive charged surface: 361.854  Negative charged surface: 46.3951  Volume: 200.75
  Hydrophobic surface: 314.787  Hydrophilic surface: 93.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02486635
NCID-ZINC05700202