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IBS-ZINC00486268

 MMsINC code: MMs01736969
Type: Neutral
Formula: C18H25NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)C(C)(C)C)c2OC
InChI:   InChI=1/C18H25NO4/c1-18(2,3)14(20)9-12-15-11(6-7-19(12)4)8-13-16(17(15)21-5)23-10-22-13/h8,12H,6-7,9-10H2,1-5H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.401 g/mol  logS: -2.27162  SlogP: 3.05367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.365729  Sterimol/B1: 2.15758  Sterimol/B2: 3.06706  Sterimol/B3: 7.18825
  Sterimol/B4: 7.65726  Sterimol/L: 12.2844 
 
 Surface and Volume Properties
  Accessible surface: 534.029  Positive charged surface: 421.88  Negative charged surface: 112.148  Volume: 315.5
  Hydrophobic surface: 425.984  Hydrophilic surface: 108.045
 
 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


MMs01736970
IBS-ZINC00486268