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IBS-ZINC00518063

 MMsINC code: MMs01743947
Type: Neutral
Formula: C17H24O4
SMILES:   O1C(C1(CCC)C(OCC)=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C17H24O4/c1-5-11-17(16(18)19-6-2)15(21-17)13-7-9-14(10-8-13)20-12(3)4/h7-10,12,15H,5-6,11H2,1-4H3/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -4.1343  SlogP: 3.7426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0724067  Sterimol/B1: 2.11237  Sterimol/B2: 3.97247  Sterimol/B3: 3.99408
  Sterimol/B4: 7.30473  Sterimol/L: 17.8684 
 
 Surface and Volume Properties
  Accessible surface: 579.39  Positive charged surface: 397.837  Negative charged surface: 181.553  Volume: 301.75
  Hydrophobic surface: 437.859  Hydrophilic surface: 141.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.