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AURORAFEINCHEMIE-ZINC06667084

 MMsINC code: MMs00479541
Type: Neutral
Formula: C13H18O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(CC)C(O)=O
InChI:   InChI=1/C13H18O5/c1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3/h6-7,9H,5H2,1-4H3,(H,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.282 g/mol  logS: -2.28388  SlogP: 2.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12493  Sterimol/B1: 2.60288  Sterimol/B2: 4.80194  Sterimol/B3: 5.13802
  Sterimol/B4: 6.52976  Sterimol/L: 13.1545 
 
 Surface and Volume Properties
  Accessible surface: 485.221  Positive charged surface: 397.07  Negative charged surface: 88.1516  Volume: 246.375
  Hydrophobic surface: 367.636  Hydrophilic surface: 117.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00479542
AURORAFEINCHEMIE-ZINC06667084