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NCID-ZINC01709080

 MMsINC code: MMs02336743
Type: Neutral
Formula: C10H12O6
SMILES:   O=C1CC(CC(=O)CC(C1)C(O)=O)C(O)=O
InChI:   InChI=1/C10H12O6/c11-7-1-5(9(13)14)2-8(12)4-6(3-7)10(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.2 g/mol  logS: 0.5656  SlogP: 0.1002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168678  Sterimol/B1: 2.71983  Sterimol/B2: 3.22772  Sterimol/B3: 4.10431
  Sterimol/B4: 5.43788  Sterimol/L: 12.048 
 
 Surface and Volume Properties
  Accessible surface: 384.383  Positive charged surface: 210.945  Negative charged surface: 173.438  Volume: 189.375
  Hydrophobic surface: 139.375  Hydrophilic surface: 245.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02336744
NCID-ZINC01709080