MMsINC Database Search


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MMsINC code: MMs02893639

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

Clc1ccc2c(nc(cc2C(O)=O)-c2ccc(cc2)CC)c1C

InChI:

InChI=1/C19H16ClNO2/c1-3-12-4-6-13(7-5-12)17-10-15(19(22)23)14-8-9-16(20)11(2)18(14)21-17/h4-10H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2403 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -6.2219	SlogP: 5.12419	Reactive groups: 0

Topological Properties
Globularity: 0.0192089	Sterimol/B1: 2.02923	Sterimol/B2: 3.43723	Sterimol/B3: 5.0611
Sterimol/B4: 6.73458	Sterimol/L: 16.2886

Surface and Volume Properties
Accessible surface: 561.843	Positive charged surface: 287.921	Negative charged surface: 261.485	Volume: 305.625
Hydrophobic surface: 432.026	Hydrophilic surface: 129.817

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02893640
PUBCHEM-ZINC02526055