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NCID-ZINC05758082

 MMsINC code: MMs02494389
Type: Neutral
Formula: C21H26O3
SMILES:   O1C2C(CC1=O)CC1C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C21H26O3/c1-21-8-7-16-15-6-4-14(23-2)9-12(15)3-5-17(16)18(21)10-13-11-19(22)24-20(13)21/h4,6,9,13,16-18,20H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17-,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.436 g/mol  logS: -5.14675  SlogP: 4.09287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127484  Sterimol/B1: 2.14662  Sterimol/B2: 2.73523  Sterimol/B3: 6.33801
  Sterimol/B4: 6.72463  Sterimol/L: 15.7398 
 
 Surface and Volume Properties
  Accessible surface: 542.688  Positive charged surface: 384.628  Negative charged surface: 158.06  Volume: 322.125
  Hydrophobic surface: 449.914  Hydrophilic surface: 92.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.