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NCID-ZINC04802070

 MMsINC code: MMs02407265
Type: Neutral
Formula: C23H34O3
SMILES:   OC1(CC2C(C3CCC(C(O)C)C13C)CCC1CC(=O)CCC12C)C#C
InChI:   InChI=1/C23H34O3/c1-5-23(26)13-20-17(19-9-8-18(14(2)24)22(19,23)4)7-6-15-12-16(25)10-11-21(15,20)3/h1,14-15,17-20,24,26H,6-13H2,2-4H3/t14-,15-,17-,18+,19-,20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -5.15104  SlogP: 3.56941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161784  Sterimol/B1: 3.6954  Sterimol/B2: 4.4249  Sterimol/B3: 5.01078
  Sterimol/B4: 5.93843  Sterimol/L: 15.9606 
 
 Surface and Volume Properties
  Accessible surface: 563.094  Positive charged surface: 382.323  Negative charged surface: 180.771  Volume: 366.5
  Hydrophobic surface: 410.357  Hydrophilic surface: 152.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.