MMsINC Database Search


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MMsINC code: MMs02182752

Type: Ionized
Formula: C₁₄H₁₆NO₆-

SMILES:

O(C(=O)C)c1ccc(cc1OC)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C14H17NO6/c1-8(16)15-11(14(18)19)6-10-4-5-12(21-9(2)17)13(7-10)20-3/h4-5,7,11H,6H2,1-3H3,(H,15,16)(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7178 kcal/mol

Physical Properties
Molecular Weight: 294.283 g/mol	logS: -2.26003	SlogP: -0.58243	Reactive groups: 0

Topological Properties
Globularity: 0.193821	Sterimol/B1: 1.99488	Sterimol/B2: 2.47878	Sterimol/B3: 6.28554
Sterimol/B4: 6.85019	Sterimol/L: 14.4866

Surface and Volume Properties
Accessible surface: 520.691	Positive charged surface: 315.474	Negative charged surface: 205.217	Volume: 268
Hydrophobic surface: 358.835	Hydrophilic surface: 161.856

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:

MMs02182751
MDPI-ZINC03850376