MMsINC Database Search


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MMsINC code: MMs00848427

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃

SMILES:

Clc1cc(-n2c3c(nc2C)cc(cc3)C(O)=O)c(OC)cc1

InChI:

InChI=1/C16H13ClN2O3/c1-9-18-12-7-10(16(20)21)3-5-13(12)19(9)14-8-11(17)4-6-15(14)22-2/h3-8H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8398 kcal/mol

Physical Properties
Molecular Weight: 316.744 g/mol	logS: -4.26881	SlogP: 3.69412	Reactive groups: 0

Topological Properties
Globularity: 0.219049	Sterimol/B1: 2.16712	Sterimol/B2: 4.59882	Sterimol/B3: 6.37393
Sterimol/B4: 6.93654	Sterimol/L: 14.1168

Surface and Volume Properties
Accessible surface: 534.075	Positive charged surface: 293.94	Negative charged surface: 240.136	Volume: 280.5
Hydrophobic surface: 411.381	Hydrophilic surface: 122.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00848428
CHEMDIV-ZINC00266861