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IBS-ZINC02448288

 MMsINC code: MMs01867625
Type: Neutral
Formula: C17H26O3
SMILES:   O(C(C)C)c1ccc(cc1)C(CCC(C)C)CC(O)=O
InChI:   InChI=1/C17H26O3/c1-12(2)5-6-15(11-17(18)19)14-7-9-16(10-8-14)20-13(3)4/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,18,19)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.392 g/mol  logS: -4.57857  SlogP: 4.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120788  Sterimol/B1: 2.79649  Sterimol/B2: 3.18321  Sterimol/B3: 4.9333
  Sterimol/B4: 8.97958  Sterimol/L: 14.1798 
 
 Surface and Volume Properties
  Accessible surface: 567.119  Positive charged surface: 393.939  Negative charged surface: 173.18  Volume: 299
  Hydrophobic surface: 392.481  Hydrophilic surface: 174.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01867626
IBS-ZINC02448288