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OAKWOOD-ZINC04244960

 MMsINC code: MMs02549632
Type: Neutral
Formula: C14H19NO2
SMILES:   OC(=O)C1(Nc2cc(ccc2)C)CCCCC1
InChI:   InChI=1/C14H19NO2/c1-11-6-5-7-12(10-11)15-14(13(16)17)8-3-2-4-9-14/h5-7,10,15H,2-4,8-9H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -3.12224  SlogP: 3.19442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155391  Sterimol/B1: 2.76787  Sterimol/B2: 3.26548  Sterimol/B3: 4.61256
  Sterimol/B4: 5.23045  Sterimol/L: 12.6563 
 
 Surface and Volume Properties
  Accessible surface: 444.622  Positive charged surface: 306.229  Negative charged surface: 138.394  Volume: 236.875
  Hydrophobic surface: 365.616  Hydrophilic surface: 79.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02549633
OAKWOOD-ZINC04244960