MMsINC Database Search


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MMsINC code: MMs02142185

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(C)c1ccc(NC(=O)CC(CC(=O)[O-])c2ccccc2)cc1

InChI:

InChI=1/C18H19NO4/c1-23-16-9-7-15(8-10-16)19-17(20)11-14(12-18(21)22)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5019 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.36141	SlogP: 1.9476	Reactive groups: 0

Topological Properties
Globularity: 0.0716358	Sterimol/B1: 3.68155	Sterimol/B2: 3.81755	Sterimol/B3: 5.0599
Sterimol/B4: 6.46794	Sterimol/L: 16.0934

Surface and Volume Properties
Accessible surface: 577.785	Positive charged surface: 348.302	Negative charged surface: 229.482	Volume: 304.5
Hydrophobic surface: 445.94	Hydrophilic surface: 131.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02142184
MAYBRIDGE-ZINC00152781