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NCID-ZINC05831765

 MMsINC code: MMs02503728
Type: Neutral
Formula: C20H23N3O7
SMILES:   O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(OC(=O)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3O7/c1-11-9-22(20(26)21-18(11)25)17-8-15-16(29-17)10-28-19(23(15)30-12(2)24)13-4-6-14(27-3)7-5-13/h4-7,9,15-17,19H,8,10H2,1-3H3,(H,21,25,26)/t15-,16+,17+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.418 g/mol  logS: -2.87688  SlogP: 1.5388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743726  Sterimol/B1: 2.69614  Sterimol/B2: 2.80442  Sterimol/B3: 5.04356
  Sterimol/B4: 7.45892  Sterimol/L: 18.8132 
 
 Surface and Volume Properties
  Accessible surface: 650.458  Positive charged surface: 438.67  Negative charged surface: 211.788  Volume: 370.5
  Hydrophobic surface: 493.415  Hydrophilic surface: 157.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.