MMsINC Database Search


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MMsINC code: MMs02604601

Type: Neutral
Formula: C₂₀H₁₂ClNO₃

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C20H12ClNO3/c1-11-14(18(23)12-5-3-2-4-6-12)10-16-19(24)15-9-13(21)7-8-17(15)25-20(16)22-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3906 kcal/mol

Physical Properties
Molecular Weight: 349.773 g/mol	logS: -6.18025	SlogP: 4.61112	Reactive groups: 0

Topological Properties
Globularity: 0.0671469	Sterimol/B1: 2.46441	Sterimol/B2: 3.45907	Sterimol/B3: 5.16859
Sterimol/B4: 6.73777	Sterimol/L: 17.8442

Surface and Volume Properties
Accessible surface: 566.713	Positive charged surface: 261.246	Negative charged surface: 305.467	Volume: 311
Hydrophobic surface: 473.518	Hydrophilic surface: 93.195

Pharmacophoric Properties
Hydrogen bond donors: 0	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.