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NCID-ZINC05541811

 MMsINC code: MMs02472203
Type: Neutral
Formula: C20H26O4
SMILES:   O(CC)c1cc2c(cc1O)C(=O)CC1C3CCC(O)C3(CCC12)C
InChI:   InChI=1/C20H26O4/c1-3-24-18-10-12-11-6-7-20(2)15(4-5-19(20)23)13(11)8-16(21)14(12)9-17(18)22/h9-11,13,15,19,22-23H,3-8H2,1-2H3/t11-,13-,15+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.424 g/mol  logS: -3.60566  SlogP: 3.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656888  Sterimol/B1: 2.53864  Sterimol/B2: 3.19532  Sterimol/B3: 3.54111
  Sterimol/B4: 8.27661  Sterimol/L: 15.091 
 
 Surface and Volume Properties
  Accessible surface: 553.017  Positive charged surface: 396.728  Negative charged surface: 156.288  Volume: 320.5
  Hydrophobic surface: 382.307  Hydrophilic surface: 170.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.