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ASINEX-ZINC00805843

 MMsINC code: MMs00172484
Type: Neutral
Formula: C20H25NO5
SMILES:   Oc1ccccc1NC=1CC(C)(C)C(C(OC)=O)C(=O)C=1C(=O)CCC
InChI:   InChI=1/C20H25NO5/c1-5-8-15(23)16-13(21-12-9-6-7-10-14(12)22)11-20(2,3)17(18(16)24)19(25)26-4/h6-7,9-10,17,21-22H,5,8,11H2,1-4H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=119.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -4.21502  SlogP: 3.2156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136594  Sterimol/B1: 2.44498  Sterimol/B2: 4.06318  Sterimol/B3: 4.30921
  Sterimol/B4: 11.1335  Sterimol/L: 15.6663 
 
 Surface and Volume Properties
  Accessible surface: 614.567  Positive charged surface: 434.666  Negative charged surface: 179.9  Volume: 347.125
  Hydrophobic surface: 460.295  Hydrophilic surface: 154.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.