MMsINC Database Search


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MMsINC code: MMs01380426

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc(C(OCC(=O)c2c3c([nH]c2)cccc3)=O)c(OC)cc1N

InChI:

InChI=1/C18H15ClN2O4/c1-24-17-7-14(20)13(19)6-11(17)18(23)25-9-16(22)12-8-21-15-5-3-2-4-10(12)15/h2-8,21H,9,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.169 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -4.66131	SlogP: 3.4518	Reactive groups: 0

Topological Properties
Globularity: 0.00334748	Sterimol/B1: 2.37257	Sterimol/B2: 2.37874	Sterimol/B3: 2.56771
Sterimol/B4: 8.53922	Sterimol/L: 18.3459

Surface and Volume Properties
Accessible surface: 599.484	Positive charged surface: 342.994	Negative charged surface: 250.925	Volume: 314.75
Hydrophobic surface: 435.66	Hydrophilic surface: 163.824

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.