MMsINC Database Search


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MMsINC code: MMs01534621

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

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

InChI:

InChI=1/C18H14ClNO2/c1-22-18(21)17-15(11-19)20-14-10-6-5-9-13(14)16(17)12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5741 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -5.67329	SlogP: 4.6936	Reactive groups: 1

Topological Properties
Globularity: 0.119115	Sterimol/B1: 2.75016	Sterimol/B2: 4.31582	Sterimol/B3: 4.55193
Sterimol/B4: 7.60992	Sterimol/L: 12.7994

Surface and Volume Properties
Accessible surface: 521.942	Positive charged surface: 297.329	Negative charged surface: 219.29	Volume: 291.25
Hydrophobic surface: 411.422	Hydrophilic surface: 110.52

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.