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IBS-ZINC04089711

 MMsINC code: MMs01880161
Type: Neutral
Formula: C15H20O4
SMILES:   O1c2cc(ccc2OC1)C(CCC(C)C)CC(O)=O
InChI:   InChI=1/C15H20O4/c1-10(2)3-4-12(8-15(16)17)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -3.82887  SlogP: 3.4098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120693  Sterimol/B1: 2.7959  Sterimol/B2: 2.91344  Sterimol/B3: 4.7064
  Sterimol/B4: 7.39914  Sterimol/L: 15.1483 
 
 Surface and Volume Properties
  Accessible surface: 509.053  Positive charged surface: 354.878  Negative charged surface: 154.175  Volume: 261.875
  Hydrophobic surface: 325.539  Hydrophilic surface: 183.514
 
 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


MMs01880162
IBS-ZINC04089711