MMsINC Database Search


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MMsINC code: MMs00200924

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₄

SMILES:

Clc1cc(C(NC(=O)C)c2cc3OCOc3cc2)c(O)c2ncccc12

InChI:

InChI=1/C19H15ClN2O4/c1-10(23)22-17(11-4-5-15-16(7-11)26-9-25-15)13-8-14(20)12-3-2-6-21-18(12)19(13)24/h2-8,17,24H,9H2,1H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0063 kcal/mol

Physical Properties
Molecular Weight: 370.792 g/mol	logS: -4.22225	SlogP: 3.6435	Reactive groups: 0

Topological Properties
Globularity: 0.176468	Sterimol/B1: 2.16609	Sterimol/B2: 3.70683	Sterimol/B3: 5.3164
Sterimol/B4: 9.9302	Sterimol/L: 15.0363

Surface and Volume Properties
Accessible surface: 586.225	Positive charged surface: 337.501	Negative charged surface: 242.946	Volume: 324.75
Hydrophobic surface: 438.54	Hydrophilic surface: 147.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.