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AURORAFEINCHEMIE-ZINC06667085

 MMsINC code: MMs00479543
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5222 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: 0.239596  Sterimol/B1: 2.42402  Sterimol/B2: 4.55399  Sterimol/B3: 6.20419
  Sterimol/B4: 7.0139  Sterimol/L: 12.5458 
 
 Surface and Volume Properties
  Accessible surface: 479.756  Positive charged surface: 389.291  Negative charged surface: 90.4648  Volume: 243.25
  Hydrophobic surface: 354.307  Hydrophilic surface: 125.449
 
 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


MMs00479544
AURORAFEINCHEMIE-ZINC06667085