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MMsINC code: MMs03939609

Type: Ionized
Formula: C₂₀H₁₈NO₆-

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO6/c1-13-2-4-14(5-3-13)17(22)12-27-20(26)15-6-8-16(9-7-15)21-18(23)10-11-19(24)25/h2-9H,10-12H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7658 kcal/mol

Physical Properties
Molecular Weight: 368.365 g/mol	logS: -4.562	SlogP: 1.50332	Reactive groups: 0

Topological Properties
Globularity: 0.00485574	Sterimol/B1: 2.54737	Sterimol/B2: 2.90809	Sterimol/B3: 3.88524
Sterimol/B4: 4.54824	Sterimol/L: 24.0877

Surface and Volume Properties
Accessible surface: 660.128	Positive charged surface: 359.722	Negative charged surface: 300.405	Volume: 342.375
Hydrophobic surface: 444.298	Hydrophilic surface: 215.83

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

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Parent related molecule:

MMs03939608
SPECS-ZINC04610651