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CHEMDIV-ZINC06751328

 MMsINC code: MMs01014278
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1ccc(-n2c3CCC(Cc3cc2C)C)cc1
InChI:   InChI=1/C17H19NO2/c1-11-3-8-16-14(9-11)10-12(2)18(16)15-6-4-13(5-7-15)17(19)20/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -3.43279  SlogP: 3.60866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723692  Sterimol/B1: 2.26981  Sterimol/B2: 2.93847  Sterimol/B3: 3.79318
  Sterimol/B4: 7.51081  Sterimol/L: 15.2011 
 
 Surface and Volume Properties
  Accessible surface: 512.602  Positive charged surface: 344.14  Negative charged surface: 168.462  Volume: 274.25
  Hydrophobic surface: 386.834  Hydrophilic surface: 125.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01014279
CHEMDIV-ZINC06751328