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CHEMDIV-ZINC01665644

 MMsINC code: MMs00867460
Type: Neutral
Formula: C21H23NO6
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(O)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -3.76606  SlogP: 2.49767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.309489  Sterimol/B1: 2.28036  Sterimol/B2: 2.40328  Sterimol/B3: 6.86566
  Sterimol/B4: 8.16635  Sterimol/L: 14.4507 
 
 Surface and Volume Properties
  Accessible surface: 603.36  Positive charged surface: 441.812  Negative charged surface: 161.547  Volume: 358.125
  Hydrophobic surface: 455.281  Hydrophilic surface: 148.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.