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PUBCHEM-ZINC06158641

 MMsINC code: MMs03569728
Type: Neutral
Formula: C21H27FO3
SMILES:   FC12C(C3CC=C(C(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H27FO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h6,10,16-18,25H,4-5,7-9,11H2,1-3H3/t16-,17-,18+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.442 g/mol  logS: -3.26851  SlogP: 4.1264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169428  Sterimol/B1: 4.03169  Sterimol/B2: 4.12495  Sterimol/B3: 4.73548
  Sterimol/B4: 5.25131  Sterimol/L: 14.2073 
 
 Surface and Volume Properties
  Accessible surface: 526.28  Positive charged surface: 334.247  Negative charged surface: 192.033  Volume: 329.25
  Hydrophobic surface: 363.416  Hydrophilic surface: 162.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.