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NCID-ZINC04895979

 MMsINC code: MMs02413143
Type: Neutral
Formula: C21H26O3
SMILES:   O(CC=C)c1cc2CCC3C4CC(=O)C(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C21H26O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-18,20,23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.436 g/mol  logS: -4.93668  SlogP: 3.64737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546501  Sterimol/B1: 2.06113  Sterimol/B2: 3.38976  Sterimol/B3: 4.92983
  Sterimol/B4: 5.82581  Sterimol/L: 18.5674 
 
 Surface and Volume Properties
  Accessible surface: 568.596  Positive charged surface: 371.691  Negative charged surface: 196.905  Volume: 326.5
  Hydrophobic surface: 400.239  Hydrophilic surface: 168.357
 
 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.