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AURORAFEINCHEMIE-ZINC03849641

 MMsINC code: MMs00457038
Type: Neutral
Formula: C21H28O3
SMILES:   OC1CC2(C(CC1C#C)CC(=O)C1C3CCC(=O)C3(CCC12)C)C
InChI:   InChI=1/C21H28O3/c1-4-12-9-13-10-16(22)19-14-5-6-18(24)20(14,2)8-7-15(19)21(13,3)11-17(12)23/h1,12-15,17,19,23H,5-11H2,2-3H3/t12-,13-,14+,15+,17+,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -2.9426  SlogP: 2.99741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13525  Sterimol/B1: 2.12771  Sterimol/B2: 4.04001  Sterimol/B3: 4.17133
  Sterimol/B4: 5.17009  Sterimol/L: 15.9628 
 
 Surface and Volume Properties
  Accessible surface: 524.862  Positive charged surface: 338.676  Negative charged surface: 186.186  Volume: 327.375
  Hydrophobic surface: 401.256  Hydrophilic surface: 123.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.