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NCID-ZINC06002353

 MMsINC code: MMs02514449
Type: Neutral
Formula: C20H26O4
SMILES:   O1C=2C(C3OC34C(C=2)C2(C(CC4)C(CCC2)(C)C)C)=C(CO)C1=O
InChI:   InChI=1/C20H26O4/c1-18(2)6-4-7-19(3)13(18)5-8-20-14(19)9-12-15(16(20)24-20)11(10-21)17(22)23-12/h9,13-14,16,21H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.424 g/mol  logS: -6.33226  SlogP: 3.1098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136096  Sterimol/B1: 3.10254  Sterimol/B2: 3.49852  Sterimol/B3: 4.04948
  Sterimol/B4: 5.97118  Sterimol/L: 14.2381 
 
 Surface and Volume Properties
  Accessible surface: 517.487  Positive charged surface: 352.035  Negative charged surface: 165.452  Volume: 317.375
  Hydrophobic surface: 323.118  Hydrophilic surface: 194.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.