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NCID-ZINC05373082

 MMsINC code: MMs02456624
Type: Neutral
Formula: C9H17NO4
SMILES:   O1C(C)C(O)C(NC(=O)C)CC1OC
InChI:   InChI=1/C9H17NO4/c1-5-9(12)7(10-6(2)11)4-8(13-3)14-5/h5,7-9,12H,4H2,1-3H3,(H,10,11)/t5-,7-,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.41176  SlogP: -0.3667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962241  Sterimol/B1: 2.31624  Sterimol/B2: 2.88438  Sterimol/B3: 3.28392
  Sterimol/B4: 7.13906  Sterimol/L: 12.0577 
 
 Surface and Volume Properties
  Accessible surface: 421.653  Positive charged surface: 321.387  Negative charged surface: 100.267  Volume: 197.375
  Hydrophobic surface: 306.832  Hydrophilic surface: 114.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.