MMsINC Database Search


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MMsINC code: MMs01941123

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₃

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCC(OC)=O

InChI:

InChI=1/C12H11ClN2O3/c1-18-11(16)6-14-12(17)10-5-7-4-8(13)2-3-9(7)15-10/h2-5,15H,6H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7294 kcal/mol

Physical Properties
Molecular Weight: 266.684 g/mol	logS: -3.11629	SlogP: 1.7241	Reactive groups: 1

Topological Properties
Globularity: 0.00674936	Sterimol/B1: 2.37544	Sterimol/B2: 2.37547	Sterimol/B3: 3.29778
Sterimol/B4: 5.24872	Sterimol/L: 17.7237

Surface and Volume Properties
Accessible surface: 487.476	Positive charged surface: 267.438	Negative charged surface: 214.374	Volume: 233.25
Hydrophobic surface: 365.428	Hydrophilic surface: 122.048

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.