MMsINC Database Search


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MMsINC code: MMs00723480

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)C(=O)NC2CC2)c(OC)cc1

InChI:

InChI=1/C12H13ClN2O3/c1-18-10-5-2-7(13)6-9(10)15-12(17)11(16)14-8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5546 kcal/mol

Physical Properties
Molecular Weight: 268.7 g/mol	logS: -3.09659	SlogP: 1.5657	Reactive groups: 0

Topological Properties
Globularity: 0.0237591	Sterimol/B1: 2.56712	Sterimol/B2: 2.94267	Sterimol/B3: 2.94454
Sterimol/B4: 8.55196	Sterimol/L: 14.2674

Surface and Volume Properties
Accessible surface: 494.243	Positive charged surface: 292.756	Negative charged surface: 201.488	Volume: 239.625
Hydrophobic surface: 350.386	Hydrophilic surface: 143.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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.