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NCID-ZINC04900222

 MMsINC code: MMs02414783
Type: Neutral
Formula: C22H29FO5
SMILES:   FC1CC2C(C3(CCC(=O)CC13O)C)C(=O)CC/1(C2CC\C\1=C/C(OC)=O)C
InChI:   InChI=1/C22H29FO5/c1-20-11-16(25)19-14(15(20)5-4-12(20)8-18(26)28-3)9-17(23)22(27)10-13(24)6-7-21(19,22)2/h8,14-15,17,19,27H,4-7,9-11H2,1-3H3/b12-8+/t14-,15-,17+,19+,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.467 g/mol  logS: -3.42561  SlogP: 3.3594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781324  Sterimol/B1: 2.25896  Sterimol/B2: 3.69375  Sterimol/B3: 5.09698
  Sterimol/B4: 5.14747  Sterimol/L: 18.2951 
 
 Surface and Volume Properties
  Accessible surface: 574.815  Positive charged surface: 396.063  Negative charged surface: 178.751  Volume: 361.75
  Hydrophobic surface: 399.447  Hydrophilic surface: 175.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.