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ENAMINE-ZINC03511105

 MMsINC code: MMs01482939
Type: Neutral
Formula: C18H21NO4
SMILES:   Oc1cc(ccc1)C(OCC(=O)c1cc(n(CCC)c1C)C)=O
InChI:   InChI=1/C18H21NO4/c1-4-8-19-12(2)9-16(13(19)3)17(21)11-23-18(22)14-6-5-7-15(20)10-14/h5-7,9-10,20H,4,8,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.9969  SlogP: 3.52664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184036  Sterimol/B1: 2.48408  Sterimol/B2: 3.35342  Sterimol/B3: 3.55863
  Sterimol/B4: 5.97291  Sterimol/L: 19.2005 
 
 Surface and Volume Properties
  Accessible surface: 593.137  Positive charged surface: 367.169  Negative charged surface: 225.968  Volume: 314.75
  Hydrophobic surface: 440.917  Hydrophilic surface: 152.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.