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NCID-ZINC05758049

 MMsINC code: MMs02494340
Type: Neutral
Formula: C21H28O3
SMILES:   O1C2C(CC1=O)CC1C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C21H28O3/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12-10-18(23)24-19(12)21/h11-12,15-17,19H,3-10H2,1-2H3/t12-,15-,16-,17+,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -4.9801  SlogP: 4.0599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201755  Sterimol/B1: 2.90092  Sterimol/B2: 4.28016  Sterimol/B3: 4.90548
  Sterimol/B4: 5.55084  Sterimol/L: 14.4697 
 
 Surface and Volume Properties
  Accessible surface: 508.455  Positive charged surface: 325.219  Negative charged surface: 183.236  Volume: 320.25
  Hydrophobic surface: 366.406  Hydrophilic surface: 142.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.