MMsINC Database Search


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MMsINC code: MMs03020802

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)C1OC(=O)N(C1)C(=O)NC(C)C

InChI:

InChI=1/C13H15ClN2O3/c1-8(2)15-12(17)16-7-11(19-13(16)18)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8865 kcal/mol

Physical Properties
Molecular Weight: 282.727 g/mol	logS: -3.26792	SlogP: 3.0468	Reactive groups: 0

Topological Properties
Globularity: 0.102178	Sterimol/B1: 2.03418	Sterimol/B2: 3.47514	Sterimol/B3: 4.2664
Sterimol/B4: 6.90619	Sterimol/L: 15.5566

Surface and Volume Properties
Accessible surface: 504.307	Positive charged surface: 271.601	Negative charged surface: 232.706	Volume: 253.25
Hydrophobic surface: 367.926	Hydrophilic surface: 136.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.