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ENAMINE-ZINC04206968

 MMsINC code: MMs01534604
Type: Neutral
Formula: C10H14O7
SMILES:   o1c(C)c(cc1C(O)C(O)C(O)CO)C(O)=O
InChI:   InChI=1/C10H14O7/c1-4-5(10(15)16)2-7(17-4)9(14)8(13)6(12)3-11/h2,6,8-9,11-14H,3H2,1H3,(H,15,16)/t6-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.215 g/mol  logS: -0.58264  SlogP: -0.87078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078568  Sterimol/B1: 2.29624  Sterimol/B2: 2.72637  Sterimol/B3: 4.17329
  Sterimol/B4: 6.17924  Sterimol/L: 14.1607 
 
 Surface and Volume Properties
  Accessible surface: 447.469  Positive charged surface: 283.443  Negative charged surface: 164.025  Volume: 210.625
  Hydrophobic surface: 208.961  Hydrophilic surface: 238.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01534605
ENAMINE-ZINC04206968