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IBS-ZINC04697377

 MMsINC code: MMs01888955
Type: Neutral
Formula: C17H24O2
SMILES:   OC(=O)c1ccc(cc1)C1CC(C)C(CC1)CCC
InChI:   InChI=1/C17H24O2/c1-3-4-13-5-10-16(11-12(13)2)14-6-8-15(9-7-14)17(18)19/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,18,19)/t12-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.377 g/mol  logS: -6.36314  SlogP: 4.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135466  Sterimol/B1: 2.15062  Sterimol/B2: 3.87653  Sterimol/B3: 4.04873
  Sterimol/B4: 7.11501  Sterimol/L: 14.3682 
 
 Surface and Volume Properties
  Accessible surface: 511.137  Positive charged surface: 345.26  Negative charged surface: 165.877  Volume: 278.25
  Hydrophobic surface: 370.99  Hydrophilic surface: 140.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01888956
IBS-ZINC04697377