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NCID-ZINC04536699

 MMsINC code: MMs02390447
Type: Neutral
Formula: C9H12O4
SMILES:   OC(=O)\C(=C/C(O)=O)\C1CCCC1
InChI:   InChI=1/C9H12O4/c10-8(11)5-7(9(12)13)6-3-1-2-4-6/h5-6H,1-4H2,(H,10,11)(H,12,13)/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -2.06383  SlogP: 1.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197742  Sterimol/B1: 2.55798  Sterimol/B2: 2.75352  Sterimol/B3: 4.30658
  Sterimol/B4: 6.02784  Sterimol/L: 10.4633 
 
 Surface and Volume Properties
  Accessible surface: 369.16  Positive charged surface: 242.463  Negative charged surface: 126.697  Volume: 168.625
  Hydrophobic surface: 202.086  Hydrophilic surface: 167.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02390448
NCID-ZINC04536699