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SIAL-ZINC04546793

 MMsINC code: MMs03922124
Type: Neutral
Formula: C18H24O4
SMILES:   OC1C2(C(CC1O)C1C(CC2)c2cc(O)c(O)cc2CC1)C
InChI:   InChI=1/C18H24O4/c1-18-5-4-10-11(13(18)8-16(21)17(18)22)3-2-9-6-14(19)15(20)7-12(9)10/h6-7,10-11,13,16-17,19-22H,2-5,8H2,1H3/t10-,11+,13-,16+,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.386 g/mol  logS: -3.45213  SlogP: 2.28557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943025  Sterimol/B1: 2.02305  Sterimol/B2: 3.44619  Sterimol/B3: 4.88681
  Sterimol/B4: 5.63428  Sterimol/L: 14.3878 
 
 Surface and Volume Properties
  Accessible surface: 501.116  Positive charged surface: 362.045  Negative charged surface: 139.072  Volume: 287.75
  Hydrophobic surface: 302.283  Hydrophilic surface: 198.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.