MMsINC Database Search


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MMsINC code: MMs00747866

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₃

SMILES:

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

InChI:

InChI=1/C12H15ClN2O3/c1-7(16)6-14-11(17)12(18)15-10-5-3-4-9(13)8(10)2/h3-5,7,16H,6H2,1-2H3,(H,14,17)(H,15,18)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6124 kcal/mol

Physical Properties
Molecular Weight: 270.716 g/mol	logS: -2.77897	SlogP: 1.08392	Reactive groups: 0

Topological Properties
Globularity: 0.0310534	Sterimol/B1: 1.969	Sterimol/B2: 3.02614	Sterimol/B3: 3.22687
Sterimol/B4: 6.78539	Sterimol/L: 16.5615

Surface and Volume Properties
Accessible surface: 498.155	Positive charged surface: 279.14	Negative charged surface: 219.015	Volume: 243.5
Hydrophobic surface: 345.054	Hydrophilic surface: 153.101

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