MMsINC Database Search


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MMsINC code: MMs00455696

Type: Ionized
Formula: C₁₇H₁₈NO₆-

SMILES:

O1c2c(ccc(OCC(=O)NC(CCC)C(=O)[O-])c2)C(=CC1=O)C

InChI:

InChI=1/C17H19NO6/c1-3-4-13(17(21)22)18-15(19)9-23-11-5-6-12-10(2)7-16(20)24-14(12)8-11/h5-8,13H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3862 kcal/mol

Physical Properties
Molecular Weight: 332.332 g/mol	logS: -4.62484	SlogP: 0.4225	Reactive groups: 0

Topological Properties
Globularity: 0.0433996	Sterimol/B1: 2.47736	Sterimol/B2: 2.70839	Sterimol/B3: 4.70657
Sterimol/B4: 7.05752	Sterimol/L: 17.424

Surface and Volume Properties
Accessible surface: 592	Positive charged surface: 339.568	Negative charged surface: 252.432	Volume: 307.5
Hydrophobic surface: 374.34	Hydrophilic surface: 217.66

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:

MMs00455695
AURORAFEINCHEMIE-ZINC03196068