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NCID-ZINC05574413

 MMsINC code: MMs02477032
Type: Neutral
Formula: C9H15NO5
SMILES:   O1C(C=O)C(O)C(NC(=O)C)CC1OC
InChI:   InChI=1/C9H15NO5/c1-5(12)10-6-3-8(14-2)15-7(4-11)9(6)13/h4,6-9,13H,3H2,1-2H3,(H,10,12)/t6-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.221 g/mol  logS: -0.1171  SlogP: -1.1877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.251137  Sterimol/B1: 2.37811  Sterimol/B2: 4.44991  Sterimol/B3: 4.59933
  Sterimol/B4: 5.19179  Sterimol/L: 10.9332 
 
 Surface and Volume Properties
  Accessible surface: 419.086  Positive charged surface: 303.099  Negative charged surface: 115.987  Volume: 195.75
  Hydrophobic surface: 272.387  Hydrophilic surface: 146.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.