MMsINC Database Search


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MMsINC code: MMs00721492

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])c1cc(ccc1)CC

InChI:

InChI=1/C17H17NO4/c1-2-12-6-5-7-13(10-12)22-11-16(19)18-15-9-4-3-8-14(15)17(20)21/h3-10H,2,11H2,1H3,(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)=49.6961 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.65068	SlogP: 1.62997	Reactive groups: 0

Topological Properties
Globularity: 0.0134538	Sterimol/B1: 2.1114	Sterimol/B2: 3.22528	Sterimol/B3: 3.47054
Sterimol/B4: 6.1282	Sterimol/L: 17.9193

Surface and Volume Properties
Accessible surface: 563.528	Positive charged surface: 311.826	Negative charged surface: 251.702	Volume: 284.75
Hydrophobic surface: 417.06	Hydrophilic surface: 146.468

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:

MMs00721491
CHEMBRIDGE-ZINC02828015