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IFLAB-ZINC01577541

 MMsINC code: MMs01985184
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)c1ccccc1-c1ccccc1C(=O)N(CC)CC
InChI:   InChI=1/C18H19NO3/c1-3-19(4-2)17(20)15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(21)22/h5-12H,3-4H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -4.47522  SlogP: 3.5338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.44346  Sterimol/B1: 2.51471  Sterimol/B2: 4.36269  Sterimol/B3: 5.25159
  Sterimol/B4: 8.3982  Sterimol/L: 11.3268 
 
 Surface and Volume Properties
  Accessible surface: 516.657  Positive charged surface: 334.166  Negative charged surface: 181.964  Volume: 294
  Hydrophobic surface: 403.903  Hydrophilic surface: 112.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01985185
IFLAB-ZINC01577541