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NCID-ZINC04727023

 MMsINC code: MMs02398786
Type: Neutral
Formula: C21H30O4
SMILES:   OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)CCC(O)=O
InChI:   InChI=1/C21H30O4/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20,25)11-8-19(23)24/h12,15-18,25H,2-11H2,1H3,(H,23,24)/t15-,16+,17+,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -4.02838  SlogP: 3.7241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136293  Sterimol/B1: 2.27048  Sterimol/B2: 3.82767  Sterimol/B3: 4.76379
  Sterimol/B4: 5.99048  Sterimol/L: 16.4584 
 
 Surface and Volume Properties
  Accessible surface: 566.947  Positive charged surface: 387.453  Negative charged surface: 179.494  Volume: 340.125
  Hydrophobic surface: 377.917  Hydrophilic surface: 189.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02398787
NCID-ZINC04727023