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IBS-ZINC02180728

 MMsINC code: MMs01797860
Type: Neutral
Formula: C17H22O4
SMILES:   O1c2c(ccc(OCCCC)c2)C(C)=C(CC(O)C)C1=O
InChI:   InChI=1/C17H22O4/c1-4-5-8-20-13-6-7-14-12(3)15(9-11(2)18)17(19)21-16(14)10-13/h6-7,10-11,18H,4-5,8-9H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.359 g/mol  logS: -4.21216  SlogP: 3.3289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234248  Sterimol/B1: 3.00679  Sterimol/B2: 3.26933  Sterimol/B3: 3.9266
  Sterimol/B4: 4.62628  Sterimol/L: 18.8768 
 
 Surface and Volume Properties
  Accessible surface: 556.148  Positive charged surface: 359.866  Negative charged surface: 196.283  Volume: 289.75
  Hydrophobic surface: 417.208  Hydrophilic surface: 138.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.