MMsINC Database Search


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MMsINC code: MMs03546895

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₂

SMILES:

Clc1ccc(NC(=O)c2cc3[nH]c4c(c3cc2O)cccc4)cc1

InChI:

InChI=1/C19H13ClN2O2/c20-11-5-7-12(8-6-11)21-19(24)15-9-17-14(10-18(15)23)13-3-1-2-4-16(13)22-17/h1-10,22-23H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.546 kcal/mol

Physical Properties
Molecular Weight: 336.778 g/mol	logS: -5.86379	SlogP: 4.9324	Reactive groups: 0

Topological Properties
Globularity: 0.00770904	Sterimol/B1: 2.46271	Sterimol/B2: 2.75786	Sterimol/B3: 4.47388
Sterimol/B4: 4.65283	Sterimol/L: 19.2075

Surface and Volume Properties
Accessible surface: 574.216	Positive charged surface: 270.358	Negative charged surface: 293.001	Volume: 300.5
Hydrophobic surface: 476.789	Hydrophilic surface: 97.427

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.