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PEPTECH-ZINC04241719

 MMsINC code: MMs02617429
Type: Ionized
Formula: C18H24NO6-
SMILES:   O(C)c1cc(ccc1OC)C1CN(CC1C(=O)[O-])C(OC(C)(C)C)=O
InChI:   InChI=1/C18H25NO6/c1-18(2,3)25-17(22)19-9-12(13(10-19)16(20)21)11-6-7-14(23-4)15(8-11)24-5/h6-8,12-13H,9-10H2,1-5H3,(H,20,21)/p-1/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.391 g/mol  logS: -2.68187  SlogP: 1.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660134  Sterimol/B1: 2.29702  Sterimol/B2: 4.5281  Sterimol/B3: 5.05021
  Sterimol/B4: 6.34518  Sterimol/L: 17.6029 
 
 Surface and Volume Properties
  Accessible surface: 617.952  Positive charged surface: 454.781  Negative charged surface: 163.171  Volume: 336.625
  Hydrophobic surface: 460.81  Hydrophilic surface: 157.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02617428
PEPTECH-ZINC04241719