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IBS-ZINC02097822

 MMsINC code: MMs01784070
Type: Neutral
Formula: C15H18O4
SMILES:   O1C(CC(CC1C)=C)c1ccccc1OCC(O)=O
InChI:   InChI=1/C15H18O4/c1-10-7-11(2)19-14(8-10)12-5-3-4-6-13(12)18-9-15(16)17/h3-6,11,14H,1,7-9H2,2H3,(H,16,17)/t11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -2.60646  SlogP: 3.0417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119707  Sterimol/B1: 2.38235  Sterimol/B2: 4.90203  Sterimol/B3: 5.17152
  Sterimol/B4: 5.85065  Sterimol/L: 13.0436 
 
 Surface and Volume Properties
  Accessible surface: 500.743  Positive charged surface: 321.114  Negative charged surface: 179.629  Volume: 259.625
  Hydrophobic surface: 339.506  Hydrophilic surface: 161.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01784071
IBS-ZINC02097822