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IBS-ZINC00489338

 MMsINC code: MMs01737799
Type: Neutral
Formula: C14H14O5
SMILES:   O1c2c(ccc(OC(C(O)=O)C)c2)C(=CC1=O)CC
InChI:   InChI=1/C14H14O5/c1-3-9-6-13(15)19-12-7-10(4-5-11(9)12)18-8(2)14(16)17/h4-8H,3H2,1-2H3,(H,16,17)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -3.99005  SlogP: 2.2509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577962  Sterimol/B1: 2.59998  Sterimol/B2: 3.13265  Sterimol/B3: 3.47066
  Sterimol/B4: 6.70897  Sterimol/L: 14.5899 
 
 Surface and Volume Properties
  Accessible surface: 471.249  Positive charged surface: 274.177  Negative charged surface: 197.072  Volume: 240.375
  Hydrophobic surface: 262.989  Hydrophilic surface: 208.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01737800
IBS-ZINC00489338