MMsINC Database Search


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MMsINC code: MMs03025237

Type: Neutral
Formula: C₂₀H₁₂ClNO₂

SMILES:

Clc1ccccc1-c1nc2c(c3c(cc2)cccc3)c(c1)C(O)=O

InChI:

InChI=1/C20H12ClNO2/c21-16-8-4-3-7-14(16)18-11-15(20(23)24)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.074 kcal/mol

Physical Properties
Molecular Weight: 333.774 g/mol	logS: -6.95017	SlogP: 5.4066	Reactive groups: 0

Topological Properties
Globularity: 0.034923	Sterimol/B1: 2.87852	Sterimol/B2: 3.92801	Sterimol/B3: 4.68645
Sterimol/B4: 5.29603	Sterimol/L: 16.3384

Surface and Volume Properties
Accessible surface: 534.078	Positive charged surface: 238.91	Negative charged surface: 276.641	Volume: 298
Hydrophobic surface: 438.858	Hydrophilic surface: 95.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03025238
PUBCHEM-ZINC03623962