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CHEMBLOCK-ZINC06668478

 MMsINC code: MMs00582724
Type: Neutral
Formula: C28H35NO3
SMILES:   O(C)c1cccc(OC)c1C(=O)NCC12CC3(CC(C1)CC(C3)C2)c1cc(C)c(cc1)C
InChI:   InChI=1/C28H35NO3/c1-18-8-9-22(10-19(18)2)28-14-20-11-21(15-28)13-27(12-20,16-28)17-29-26(30)25-23(31-3)6-5-7-24(25)32-4/h5-10,20-21H,11-17H2,1-4H3,(H,29,30)/t20-,21+,27+,28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.592 g/mol  logS: -7.79949  SlogP: 5.58864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966278  Sterimol/B1: 2.76742  Sterimol/B2: 5.93615  Sterimol/B3: 5.93946
  Sterimol/B4: 6.95957  Sterimol/L: 19.7522 
 
 Surface and Volume Properties
  Accessible surface: 742.281  Positive charged surface: 545.23  Negative charged surface: 197.05  Volume: 441.625
  Hydrophobic surface: 703.605  Hydrophilic surface: 38.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.