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CHEMBLOCK-ZINC06658100

 MMsINC code: MMs00581558
Type: Ionized
Formula: C16H20NO6-
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CC)C(=O)CC1C(=O)[O-]
InChI:   InChI=1/C16H21NO6/c1-5-17-13(18)8-10(16(19)20)14(17)9-6-11(21-2)15(23-4)12(7-9)22-3/h6-7,10,14H,5,8H2,1-4H3,(H,19,20)/p-1/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.337 g/mol  logS: -1.9469  SlogP: 0.4673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272628  Sterimol/B1: 2.56978  Sterimol/B2: 4.9255  Sterimol/B3: 6.27959
  Sterimol/B4: 7.51198  Sterimol/L: 13.5815 
 
 Surface and Volume Properties
  Accessible surface: 533.202  Positive charged surface: 399.007  Negative charged surface: 134.195  Volume: 299.875
  Hydrophobic surface: 396.722  Hydrophilic surface: 136.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00581557
CHEMBLOCK-ZINC06658100