MMsINC Database Search


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MMsINC code: MMs02139191

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(C(O)=O)c(N(C)C)cc1

InChI:

InChI=1/C16H15ClN2O3/c1-19(2)14-8-7-12(9-13(14)16(21)22)18-15(20)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.187 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -3.98597	SlogP: 3.3565	Reactive groups: 0

Topological Properties
Globularity: 0.0415801	Sterimol/B1: 2.46948	Sterimol/B2: 3.25021	Sterimol/B3: 4.54549
Sterimol/B4: 6.27473	Sterimol/L: 17.5306

Surface and Volume Properties
Accessible surface: 547.066	Positive charged surface: 321.203	Negative charged surface: 225.863	Volume: 289.5
Hydrophobic surface: 425.213	Hydrophilic surface: 121.853

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

MMs02139192
MAYBRIDGE-ZINC00139803