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NCID-ZINC04897012

 MMsINC code: MMs02414033
Type: Neutral
Formula: C18H25FO2
SMILES:   FC1CC2C3C(C4CCC(O)C4(CC3)C)CCC2=CC1=O
InChI:   InChI=1/C18H25FO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8,11-15,17,21H,2-7,9H2,1H3/t11-,12+,13-,14-,15+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.394 g/mol  logS: -4.07717  SlogP: 3.857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105095  Sterimol/B1: 1.969  Sterimol/B2: 3.49983  Sterimol/B3: 4.70477
  Sterimol/B4: 5.41177  Sterimol/L: 14.2622 
 
 Surface and Volume Properties
  Accessible surface: 486.098  Positive charged surface: 337.461  Negative charged surface: 148.638  Volume: 284.625
  Hydrophobic surface: 343.556  Hydrophilic surface: 142.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.