MMsINC Database Search


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MMsINC code: MMs00807622

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C17H17NO4/c1-12-3-2-4-15(9-12)22-11-16(19)18-14-7-5-13(6-8-14)10-17(20)21/h2-9H,10-11H2,1H3,(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)=68.1528 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.19693	SlogP: 1.30489	Reactive groups: 0

Topological Properties
Globularity: 0.0135515	Sterimol/B1: 2.36592	Sterimol/B2: 2.58971	Sterimol/B3: 3.41155
Sterimol/B4: 5.89407	Sterimol/L: 18.8726

Surface and Volume Properties
Accessible surface: 564.639	Positive charged surface: 309.99	Negative charged surface: 254.649	Volume: 287.5
Hydrophobic surface: 422.397	Hydrophilic surface: 142.242

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

search links for this molecule:

Parent related molecule:

MMs00807621
CHEMBRIDGE-ZINC04870280