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NCID-ZINC05839031

 MMsINC code: MMs02505192
Type: Neutral
Formula: C9H17O5P
SMILES:   P(OCC)(OCC)(=O)C1CC(OC1=O)C
InChI:   InChI=1/C9H17O5P/c1-4-12-15(11,13-5-2)8-6-7(3)14-9(8)10/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.544728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.204 g/mol  logS: -1.35179  SlogP: 0.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119201  Sterimol/B1: 2.462  Sterimol/B2: 3.28045  Sterimol/B3: 4.42823
  Sterimol/B4: 7.59702  Sterimol/L: 12.8088 
 
 Surface and Volume Properties
  Accessible surface: 458.478  Positive charged surface: 307.115  Negative charged surface: 151.363  Volume: 214.625
  Hydrophobic surface: 302.366  Hydrophilic surface: 156.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.