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IBS-ZINC03881556

 MMsINC code: MMs01871327
Type: Neutral
Formula: C23H32O3
SMILES:   O(C(=O)CCCC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -6.06867  SlogP: 5.35027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428871  Sterimol/B1: 3.29367  Sterimol/B2: 3.59438  Sterimol/B3: 4.07438
  Sterimol/B4: 5.78764  Sterimol/L: 20.7141 
 
 Surface and Volume Properties
  Accessible surface: 639.028  Positive charged surface: 462.226  Negative charged surface: 176.802  Volume: 366.25
  Hydrophobic surface: 526.391  Hydrophilic surface: 112.637
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.