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NCID-ZINC04769001

 MMsINC code: MMs02401727
Type: Neutral
Formula: C24H26O4
SMILES:   O(C)c1cc2c(cc1)C(O)(CCC2)C#CC1(O)CCCc2c1ccc(OC)c2
InChI:   InChI=1/C24H26O4/c1-27-19-7-9-21-17(15-19)5-3-11-23(21,25)13-14-24(26)12-4-6-18-16-20(28-2)8-10-22(18)24/h7-10,15-16,25-26H,3-6,11-12H2,1-2H3/t23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.468 g/mol  logS: -5.55198  SlogP: 4.07815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712215  Sterimol/B1: 3.05375  Sterimol/B2: 3.52545  Sterimol/B3: 4.63046
  Sterimol/B4: 8.19826  Sterimol/L: 18.6443 
 
 Surface and Volume Properties
  Accessible surface: 655.746  Positive charged surface: 474.314  Negative charged surface: 181.432  Volume: 373.5
  Hydrophobic surface: 562.098  Hydrophilic surface: 93.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.