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IBS-ZINC04029121

 MMsINC code: MMs01875773
Type: Neutral
Formula: C15H21NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(O)C)c2OC
InChI:   InChI=1/C15H21NO4/c1-9(17)6-11-13-10(4-5-16(11)2)7-12-14(15(13)18-3)20-8-19-12/h7,9,11,17H,4-6,8H2,1-3H3/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -1.77212  SlogP: 1.81927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290658  Sterimol/B1: 2.2579  Sterimol/B2: 2.57212  Sterimol/B3: 5.97316
  Sterimol/B4: 7.97121  Sterimol/L: 12.6553 
 
 Surface and Volume Properties
  Accessible surface: 481.958  Positive charged surface: 399.879  Negative charged surface: 82.0782  Volume: 266.875
  Hydrophobic surface: 382.691  Hydrophilic surface: 99.267
 
 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


MMs01875774
IBS-ZINC04029121