MMsINC Database Search


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MMsINC code: MMs02349931

Type: Neutral
Formula: C₁₈H₁₂ClNO₃

SMILES:

ClC1=C(NC(=O)Cc2ccccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H12ClNO3/c19-15-16(20-14(21)10-11-6-2-1-3-7-11)18(23)13-9-5-4-8-12(13)17(15)22/h1-9H,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.078 kcal/mol

Physical Properties
Molecular Weight: 325.751 g/mol	logS: -5.54768	SlogP: 2.98377	Reactive groups: 1

Topological Properties
Globularity: 0.070963	Sterimol/B1: 3.01731	Sterimol/B2: 3.30777	Sterimol/B3: 4.48208
Sterimol/B4: 7.04679	Sterimol/L: 15.7131

Surface and Volume Properties
Accessible surface: 542.057	Positive charged surface: 266.993	Negative charged surface: 275.064	Volume: 287.75
Hydrophobic surface: 442.057	Hydrophilic surface: 100

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.