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CHEMBLOCK-ZINC03627038

 MMsINC code: MMs00539037
Type: Neutral
Formula: C18H21NO5
SMILES:   o1cccc1C(=O)NC(CC(OCC)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C18H21NO5/c1-3-22-14-9-7-13(8-10-14)15(12-17(20)23-4-2)19-18(21)16-6-5-11-24-16/h5-11,15H,3-4,12H2,1-2H3,(H,19,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -4.04537  SlogP: 3.1981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0829601  Sterimol/B1: 2.16775  Sterimol/B2: 3.15336  Sterimol/B3: 4.15035
  Sterimol/B4: 11.7892  Sterimol/L: 16.6423 
 
 Surface and Volume Properties
  Accessible surface: 631.663  Positive charged surface: 397.422  Negative charged surface: 234.242  Volume: 320
  Hydrophobic surface: 507.623  Hydrophilic surface: 124.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.