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MMsINC code: MMs00460625

Type: Ionized
Formula: C₁₇H₂₁N₂O₅-

SMILES:

O(C)c1c2c(n(C)c(c2)C(=O)NC(C(C)C)C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C17H22N2O5/c1-9(2)14(17(21)22)18-16(20)11-8-10-12(23-4)6-7-13(24-5)15(10)19(11)3/h6-9,14H,1-5H3,(H,18,20)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5102 kcal/mol

Physical Properties
Molecular Weight: 333.364 g/mol	logS: -2.95564	SlogP: 1.059	Reactive groups: 0

Topological Properties
Globularity: 0.0390891	Sterimol/B1: 3.07895	Sterimol/B2: 4.11259	Sterimol/B3: 5.50401
Sterimol/B4: 6.50595	Sterimol/L: 15.1624

Surface and Volume Properties
Accessible surface: 581.595	Positive charged surface: 409.085	Negative charged surface: 166.644	Volume: 318.5
Hydrophobic surface: 435.53	Hydrophilic surface: 146.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00460624
AURORAFEINCHEMIE-ZINC04000400