MMsINC Database Search


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MMsINC code: MMs01415612

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

ClCc1nc2c(cccc2)c(-c2ccccc2)c1C(OCC)=O

InChI:

InChI=1/C19H16ClNO2/c1-2-23-19(22)18-16(12-20)21-15-11-7-6-10-14(15)17(18)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1598 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -6.0005	SlogP: 5.0837	Reactive groups: 1

Topological Properties
Globularity: 0.13506	Sterimol/B1: 2.12514	Sterimol/B2: 5.16655	Sterimol/B3: 5.37065
Sterimol/B4: 7.25564	Sterimol/L: 14.4976

Surface and Volume Properties
Accessible surface: 544.989	Positive charged surface: 307.749	Negative charged surface: 232.574	Volume: 310
Hydrophobic surface: 418.14	Hydrophilic surface: 126.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.