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NCID-ZINC00002285

 MMsINC code: MMs02212810
Type: Neutral
Formula: C20H26O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(O)C(=CC(=O)CC1)CC3)C#C
InChI:   InChI=1/C20H26O3/c1-3-19(22)10-8-16-15-5-4-13-12-14(21)6-11-20(13,23)17(15)7-9-18(16,19)2/h1,12,15-17,22-23H,4-11H2,2H3/t15-,16+,17-,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -3.34123  SlogP: 2.60741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158026  Sterimol/B1: 2.34291  Sterimol/B2: 3.63056  Sterimol/B3: 4.9627
  Sterimol/B4: 5.16115  Sterimol/L: 14.0339 
 
 Surface and Volume Properties
  Accessible surface: 512.512  Positive charged surface: 331.365  Negative charged surface: 181.146  Volume: 312.5
  Hydrophobic surface: 388.297  Hydrophilic surface: 124.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.