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NCID-ZINC04897438

 MMsINC code: MMs02414471
Type: Neutral
Formula: C23H28O2
SMILES:   O(CC=C)c1cc2CCC3C4CCC(O)(C#C)C4(CCC3c2cc1)C
InChI:   InChI=1/C23H28O2/c1-4-14-25-17-7-9-18-16(15-17)6-8-20-19(18)10-12-22(3)21(20)11-13-23(22,24)5-2/h2,4,7,9,15,19-21,24H,1,6,8,10-14H2,3H3/t19-,20-,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.475 g/mol  logS: -6.0456  SlogP: 4.47178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055788  Sterimol/B1: 1.97739  Sterimol/B2: 3.66336  Sterimol/B3: 4.93942
  Sterimol/B4: 5.05689  Sterimol/L: 18.9699 
 
 Surface and Volume Properties
  Accessible surface: 594.161  Positive charged surface: 380.845  Negative charged surface: 213.316  Volume: 352.375
  Hydrophobic surface: 477.377  Hydrophilic surface: 116.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.