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MMsINC code: MMs00799336

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cccc(C(=O)[O-])c1C

InChI:

InChI=1/C17H17NO4/c1-3-22-13-9-7-12(8-10-13)16(19)18-15-6-4-5-14(11(15)2)17(20)21/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6681 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.12278	SlogP: 2.00952	Reactive groups: 0

Topological Properties
Globularity: 0.0247463	Sterimol/B1: 2.84859	Sterimol/B2: 2.94527	Sterimol/B3: 3.91539
Sterimol/B4: 5.35709	Sterimol/L: 17.7746

Surface and Volume Properties
Accessible surface: 554.184	Positive charged surface: 306.884	Negative charged surface: 247.299	Volume: 287.625
Hydrophobic surface: 412.252	Hydrophilic surface: 141.932

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

MMs00799335
CHEMBRIDGE-ZINC04842067