MMsINC Database Search


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MMsINC code: MMs02913662

Type: Neutral
Formula: C₁₀H₁₁ClN₂O₃

SMILES:

Clc1ncccc1C(=O)NCC(OCC)=O

InChI:

InChI=1/C10H11ClN2O3/c1-2-16-8(14)6-13-10(15)7-4-3-5-12-9(7)11/h3-5H,2,6H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8629 kcal/mol

Physical Properties
Molecular Weight: 242.662 g/mol	logS: -2.0538	SlogP: 1.0279	Reactive groups: 1

Topological Properties
Globularity: 0.0117936	Sterimol/B1: 2.37594	Sterimol/B2: 2.37751	Sterimol/B3: 4.04453
Sterimol/B4: 5.01901	Sterimol/L: 15.6949

Surface and Volume Properties
Accessible surface: 458.508	Positive charged surface: 278.097	Negative charged surface: 180.411	Volume: 212
Hydrophobic surface: 328.465	Hydrophilic surface: 130.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.