MMsINC Database Search


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MMsINC code: MMs02651303

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccc(cc1)\C=N\NC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H11ClN2O3/c15-10-3-1-9(2-4-10)8-16-17-14(20)12-6-5-11(18)7-13(12)19/h1-8,18-19H,(H,17,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7547 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -3.54854	SlogP: 2.5151	Reactive groups: 0

Topological Properties
Globularity: 0.00229674	Sterimol/B1: 2.15357	Sterimol/B2: 2.23614	Sterimol/B3: 2.63021
Sterimol/B4: 5.69213	Sterimol/L: 18.2116

Surface and Volume Properties
Accessible surface: 516.509	Positive charged surface: 263.754	Negative charged surface: 252.755	Volume: 256.125
Hydrophobic surface: 353.447	Hydrophilic surface: 163.062

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.