MMsINC Database Search


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MMsINC code: MMs02003470

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₃

SMILES:

Clc1cccc(NC(=O)C(=O)NCCO)c1C

InChI:

InChI=1/C11H13ClN2O3/c1-7-8(12)3-2-4-9(7)14-11(17)10(16)13-5-6-15/h2-4,15H,5-6H2,1H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9447 kcal/mol

Physical Properties
Molecular Weight: 256.689 g/mol	logS: -2.45176	SlogP: 0.69542	Reactive groups: 0

Topological Properties
Globularity: 0.0226625	Sterimol/B1: 1.969	Sterimol/B2: 2.74324	Sterimol/B3: 2.79709
Sterimol/B4: 6.82264	Sterimol/L: 15.4407

Surface and Volume Properties
Accessible surface: 472.989	Positive charged surface: 278.158	Negative charged surface: 194.831	Volume: 226.125
Hydrophobic surface: 337.543	Hydrophilic surface: 135.446

Pharmacophoric Properties
Hydrogen bond donors: 3	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.