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PUBCHEM-ZINC05031659

 MMsINC code: MMs03190860
Type: Neutral
Formula: C18H24FNO
SMILES:   Fc1ccc(cc1)CNC(CC(C)(C)c1oc(cc1)C)C
InChI:   InChI=1/C18H24FNO/c1-13(20-12-15-6-8-16(19)9-7-15)11-18(3,4)17-10-5-14(2)21-17/h5-10,13,20H,11-12H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.394 g/mol  logS: -4.24721  SlogP: 4.83952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10448  Sterimol/B1: 2.52382  Sterimol/B2: 4.7039  Sterimol/B3: 5.29579
  Sterimol/B4: 5.48686  Sterimol/L: 16.3655 
 
 Surface and Volume Properties
  Accessible surface: 552.507  Positive charged surface: 338.618  Negative charged surface: 213.889  Volume: 302.75
  Hydrophobic surface: 492.053  Hydrophilic surface: 60.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03190861
PUBCHEM-ZINC05031659