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ACROSORGANICS-ZINC01705298

 MMsINC code: MMs00011458
Type: Neutral
Formula: C19H26O3
SMILES:   O(C)c1cc2c(CCC3C(CCCC23C)(C(OC)=O)C)cc1
InChI:   InChI=1/C19H26O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6,8,12,16H,5,7,9-11H2,1-4H3/t16-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -5.00986  SlogP: 3.87847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128979  Sterimol/B1: 2.34764  Sterimol/B2: 2.82011  Sterimol/B3: 4.88509
  Sterimol/B4: 6.18081  Sterimol/L: 15.5896 
 
 Surface and Volume Properties
  Accessible surface: 520.772  Positive charged surface: 388.238  Negative charged surface: 132.534  Volume: 306.25
  Hydrophobic surface: 457.686  Hydrophilic surface: 63.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.