MMsINC Database Search


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MMsINC code: MMs02618416

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1nc2c(cccc2)c(c1)C(OCC(=O)c1cc(C)c(cc1)C)=O

InChI:

InChI=1/C20H16ClNO3/c1-12-7-8-14(9-13(12)2)18(23)11-25-20(24)16-10-19(21)22-17-6-4-3-5-15(16)17/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2977 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -6.44779	SlogP: 4.54474	Reactive groups: 0

Topological Properties
Globularity: 0.00498608	Sterimol/B1: 2.4463	Sterimol/B2: 2.68377	Sterimol/B3: 3.38173
Sterimol/B4: 7.7432	Sterimol/L: 18.4458

Surface and Volume Properties
Accessible surface: 610.174	Positive charged surface: 297.044	Negative charged surface: 307.995	Volume: 327
Hydrophobic surface: 516.483	Hydrophilic surface: 93.691

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.