MMsINC Database Search


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MMsINC code: MMs01269940

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H15ClN2O3/c1-12(18(23)22-17-10-9-14(20)11-21-17)25-19(24)16-8-4-6-13-5-2-3-7-15(13)16/h2-12H,1H3,(H,21,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6767 kcal/mol

Physical Properties
Molecular Weight: 354.793 g/mol	logS: -5.75554	SlogP: 4.0722	Reactive groups: 0

Topological Properties
Globularity: 0.0359286	Sterimol/B1: 2.3223	Sterimol/B2: 2.51569	Sterimol/B3: 4.92026
Sterimol/B4: 6.9039	Sterimol/L: 19.1822

Surface and Volume Properties
Accessible surface: 606.788	Positive charged surface: 313.907	Negative charged surface: 282.106	Volume: 320.375
Hydrophobic surface: 508.888	Hydrophilic surface: 97.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.