MMsINC Database Search


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MMsINC code: MMs01192007

Type: Tautomer
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1ccccc1Cn1c2c(cc1C(O)=O)c(OCC=C)ccc2

InChI:

InChI=1/C19H16ClNO3/c1-2-10-24-18-9-5-8-16-14(18)11-17(19(22)23)21(16)12-13-6-3-4-7-15(13)20/h2-9,11H,1,10,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5032 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -4.73991	SlogP: 4.8724	Reactive groups: 0

Topological Properties
Globularity: 0.11448	Sterimol/B1: 2.83866	Sterimol/B2: 5.01897	Sterimol/B3: 5.16384
Sterimol/B4: 5.66443	Sterimol/L: 15.5366

Surface and Volume Properties
Accessible surface: 569.616	Positive charged surface: 288.359	Negative charged surface: 275.803	Volume: 316.625
Hydrophobic surface: 408.964	Hydrophilic surface: 160.652

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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Parent related molecule:

MMs01192006
COMGENEX-ZINC06712653