MMsINC Database Search


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MMsINC code: MMs00759087

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO

SMILES:

Clc1c(cccc1Cl)C1NC(=O)Cc2c1cccc2

InChI:

InChI=1/C15H11Cl2NO/c16-12-7-3-6-11(14(12)17)15-10-5-2-1-4-9(10)8-13(19)18-15/h1-7,15H,8H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0554 kcal/mol

Physical Properties
Molecular Weight: 292.165 g/mol	logS: -4.95136	SlogP: 3.85057	Reactive groups: 0

Topological Properties
Globularity: 0.210462	Sterimol/B1: 2.39585	Sterimol/B2: 3.32034	Sterimol/B3: 4.55787
Sterimol/B4: 6.92777	Sterimol/L: 11.6465

Surface and Volume Properties
Accessible surface: 459.366	Positive charged surface: 199.855	Negative charged surface: 259.511	Volume: 251.75
Hydrophobic surface: 389.783	Hydrophilic surface: 69.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.