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CHEMBLOCK-ZINC03897710

 MMsINC code: MMs00540829
Type: Neutral
Formula: C23H28O2
SMILES:   O(C(=O)c1ccc(cc1)-c1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C23H28O2/c1-16(2)21-14-9-17(3)15-22(21)25-23(24)20-12-10-19(11-13-20)18-7-5-4-6-8-18/h4-8,10-13,16-17,21-22H,9,14-15H2,1-3H3/t17-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.475 g/mol  logS: -7.41156  SlogP: 5.9712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121833  Sterimol/B1: 2.42015  Sterimol/B2: 4.27301  Sterimol/B3: 4.53725
  Sterimol/B4: 7.7287  Sterimol/L: 16.9849 
 
 Surface and Volume Properties
  Accessible surface: 605.452  Positive charged surface: 362.312  Negative charged surface: 232.577  Volume: 357.5
  Hydrophobic surface: 536.293  Hydrophilic surface: 69.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.