MMsINC Database Search


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MMsINC code: MMs01975795

Type: Ionized
Formula: C₁₇H₁₅ClNO₄-

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(OC(C(=O)[O-])C)cc2)cc1

InChI:

InChI=1/C17H16ClNO4/c1-10-9-13(18)5-8-15(10)19-16(20)12-3-6-14(7-4-12)23-11(2)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1685 kcal/mol

Physical Properties
Molecular Weight: 332.763 g/mol	logS: -4.88351	SlogP: 2.41792	Reactive groups: 0

Topological Properties
Globularity: 0.0408552	Sterimol/B1: 2.29283	Sterimol/B2: 3.20107	Sterimol/B3: 3.67398
Sterimol/B4: 6.47874	Sterimol/L: 18.9732

Surface and Volume Properties
Accessible surface: 577.246	Positive charged surface: 269.201	Negative charged surface: 308.045	Volume: 301
Hydrophobic surface: 430.925	Hydrophilic surface: 146.321

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:

MMs01975794
IFLAB-ZINC00148414