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MMsINC code: MMs00581564

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.021 kcal/mol

Physical Properties
Molecular Weight: 322.337 g/mol	logS: -1.9469	SlogP: 0.4673	Reactive groups: 0

Topological Properties
Globularity: 0.313161	Sterimol/B1: 2.52139	Sterimol/B2: 5.03968	Sterimol/B3: 6.18856
Sterimol/B4: 7.8316	Sterimol/L: 12.9182

Surface and Volume Properties
Accessible surface: 550.479	Positive charged surface: 410.368	Negative charged surface: 140.111	Volume: 305.25
Hydrophobic surface: 407.188	Hydrophilic surface: 143.291

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:

MMs00581563
CHEMBLOCK-ZINC06658103