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NCID-ZINC01762916

 MMsINC code: MMs02368248
Type: Neutral
Formula: C7H12O4
SMILES:   O1C(C(O)=O)C(OC1(C)C)C
InChI:   InChI=1/C7H12O4/c1-4-5(6(8)9)11-7(2,3)10-4/h4-5H,1-3H3,(H,8,9)/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -1.05809  SlogP: 0.611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231024  Sterimol/B1: 2.19789  Sterimol/B2: 2.96195  Sterimol/B3: 3.74561
  Sterimol/B4: 6.11199  Sterimol/L: 9.78945 
 
 Surface and Volume Properties
  Accessible surface: 345.024  Positive charged surface: 222.556  Negative charged surface: 122.468  Volume: 149.75
  Hydrophobic surface: 172.54  Hydrophilic surface: 172.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02368249
NCID-ZINC01762916