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MMsINC code: MMs02371301

Type: Ionized
Formula: C₁₇H₂₀N₂O₄-2

SMILES:

O=C([O-])c1[nH]c(Cc2[nH]c(C(=O)[O-])c(C)c2CC)c(CC)c1C

InChI:

InChI=1/C17H22N2O4/c1-5-10-8(3)14(16(20)21)18-12(10)7-13-11(6-2)9(4)15(19-13)17(22)23/h18-19H,5-7H2,1-4H3,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8195 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -2.81795	SlogP: 0.40215	Reactive groups: 0

Topological Properties
Globularity: 0.163691	Sterimol/B1: 3.39848	Sterimol/B2: 3.82859	Sterimol/B3: 4.17931
Sterimol/B4: 8.35101	Sterimol/L: 13.0255

Surface and Volume Properties
Accessible surface: 534.644	Positive charged surface: 313.093	Negative charged surface: 221.551	Volume: 303.75
Hydrophobic surface: 298.053	Hydrophilic surface: 236.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02371300
NCID-ZINC01848269