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ACDBLOCKS-ZINC03748630

 MMsINC code: MMs00001765
Type: Neutral
Formula: C15H19NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1C)CCCC
InChI:   InChI=1/C15H19NO2/c1-3-4-5-11-6-7-14-13(8-11)12(9-15(17)18)10(2)16-14/h6-8,16H,3-5,9H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -4.03862  SlogP: 3.44596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645496  Sterimol/B1: 2.30609  Sterimol/B2: 4.24297  Sterimol/B3: 4.60288
  Sterimol/B4: 6.26021  Sterimol/L: 14.7545 
 
 Surface and Volume Properties
  Accessible surface: 509.572  Positive charged surface: 333.795  Negative charged surface: 171.405  Volume: 253.875
  Hydrophobic surface: 367.903  Hydrophilic surface: 141.669
 
 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


MMs00001766
ACDBLOCKS-ZINC03748630