MMsINC Database Search


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MMsINC code: MMs02556413

Type: Neutral
Formula: C₂₂H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)-c1c2c(nc(C)c1C(OCC)=O)-c1c(cccc1)C2=O

InChI:

InChI=1/C22H16ClNO3/c1-3-27-22(26)17-12(2)24-20-15-6-4-5-7-16(15)21(25)19(20)18(17)13-8-10-14(23)11-9-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.467 kcal/mol

Physical Properties
Molecular Weight: 377.827 g/mol	logS: -7.13223	SlogP: 5.09852	Reactive groups: 0

Topological Properties
Globularity: 0.0833582	Sterimol/B1: 2.10604	Sterimol/B2: 4.25243	Sterimol/B3: 5.34927
Sterimol/B4: 8.79181	Sterimol/L: 16.1684

Surface and Volume Properties
Accessible surface: 615.602	Positive charged surface: 333.247	Negative charged surface: 275.546	Volume: 347.625
Hydrophobic surface: 523.778	Hydrophilic surface: 91.824

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.