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ACROSORGANICS-ZINC03860466

 MMsINC code: MMs00015418
Type: Neutral
Formula: C29H42O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)C=C1C=C(C(C)(C)C)C(=O)C(=C1)C(C)(C)C)C(C
)(C)C
InChI:   InChI=1/C29H42O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h13-17,30H,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.653 g/mol  logS: -9.85466  SlogP: 7.8983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143581  Sterimol/B1: 2.03304  Sterimol/B2: 3.68319  Sterimol/B3: 5.78315
  Sterimol/B4: 9.13178  Sterimol/L: 16.3381 
 
 Surface and Volume Properties
  Accessible surface: 704.928  Positive charged surface: 468.018  Negative charged surface: 232.444  Volume: 463.5
  Hydrophobic surface: 500.077  Hydrophilic surface: 204.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.