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MMsINC code: MMs03912465

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C18H19NO4/c1-13(20)19-17(18(21)22)11-14-7-9-16(10-8-14)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2273 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.67441	SlogP: 1.32907	Reactive groups: 0

Topological Properties
Globularity: 0.0575512	Sterimol/B1: 2.29145	Sterimol/B2: 3.41586	Sterimol/B3: 3.43882
Sterimol/B4: 7.27568	Sterimol/L: 17.8605

Surface and Volume Properties
Accessible surface: 584.191	Positive charged surface: 324.463	Negative charged surface: 259.728	Volume: 304.625
Hydrophobic surface: 453.945	Hydrophilic surface: 130.246

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:

MMs03912464
SIAL-ZINC00399542