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CHEMDIV-ZINC04563937

 MMsINC code: MMs00937683
Type: Neutral
Formula: C21H30N2O5
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N1C(CCCC1)C2C(=O)NCCCOCC
InChI:   InChI=1/C21H30N2O5/c1-4-28-11-7-9-22-20(24)19-14-12-17(26-2)18(27-3)13-15(14)21(25)23-10-6-5-8-16(19)23/h12-13,16,19H,4-11H2,1-3H3,(H,22,24)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.48 g/mol  logS: -3.18255  SlogP: 2.3385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405407  Sterimol/B1: 3.16505  Sterimol/B2: 3.46416  Sterimol/B3: 6.54482
  Sterimol/B4: 7.59132  Sterimol/L: 19.7306 
 
 Surface and Volume Properties
  Accessible surface: 692.514  Positive charged surface: 565.285  Negative charged surface: 127.228  Volume: 380.5
  Hydrophobic surface: 581.88  Hydrophilic surface: 110.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.