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NCID-ZINC04768981

 MMsINC code: MMs02401704
Type: Neutral
Formula: C21H29FO3
SMILES:   FC1C2=CC(=O)CCC2(C2C(C3CCC(OC(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C21H29FO3/c1-12(23)25-19-5-4-15-14-11-18(22)17-10-13(24)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19H,4-9,11H2,1-3H3/t14-,15+,16-,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.458 g/mol  logS: -4.27011  SlogP: 4.8179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131061  Sterimol/B1: 2.7406  Sterimol/B2: 3.31962  Sterimol/B3: 4.72658
  Sterimol/B4: 6.1726  Sterimol/L: 16.0021 
 
 Surface and Volume Properties
  Accessible surface: 549.743  Positive charged surface: 356.884  Negative charged surface: 192.859  Volume: 339.375
  Hydrophobic surface: 410.853  Hydrophilic surface: 138.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.