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IBS-ZINC00487721

 MMsINC code: MMs01737194
Type: Neutral
Formula: C17H19NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)C#CC(OCC)=O)c2OC
InChI:   InChI=1/C17H19NO5/c1-4-21-14(19)6-5-12-15-11(7-8-18(12)2)9-13-16(17(15)20-3)23-10-22-13/h9,12H,4,7-8,10H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -3.1093  SlogP: 1.61488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991516  Sterimol/B1: 3.25779  Sterimol/B2: 3.84231  Sterimol/B3: 4.25507
  Sterimol/B4: 6.26466  Sterimol/L: 16.2465 
 
 Surface and Volume Properties
  Accessible surface: 562.829  Positive charged surface: 431.248  Negative charged surface: 131.581  Volume: 298.75
  Hydrophobic surface: 429.252  Hydrophilic surface: 133.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01737195
IBS-ZINC00487721