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CHEMDIV-ZINC00249051

 MMsINC code: MMs00846155
Type: Neutral
Formula: C12H14O5
SMILES:   O(C)c1cc(ccc1)CC(CC(O)=O)C(O)=O
InChI:   InChI=1/C12H14O5/c1-17-10-4-2-3-8(6-10)5-9(12(15)16)7-11(13)14/h2-4,6,9H,5,7H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.239 g/mol  logS: -1.10037  SlogP: 1.41317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112123  Sterimol/B1: 3.05034  Sterimol/B2: 3.80707  Sterimol/B3: 3.90937
  Sterimol/B4: 5.16429  Sterimol/L: 13.0557 
 
 Surface and Volume Properties
  Accessible surface: 450.39  Positive charged surface: 286.294  Negative charged surface: 164.096  Volume: 219.375
  Hydrophobic surface: 266.204  Hydrophilic surface: 184.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00846156
CHEMDIV-ZINC00249051