MMsINC Database Search


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MMsINC code: MMs00498703

Type: Neutral
Formula: C₂₀H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)-c1oc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C20H12ClNO3/c21-13-7-5-12(6-8-13)18-9-10-19(25-18)17-11-15(20(23)24)14-3-1-2-4-16(14)22-17/h1-11H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3792 kcal/mol

Physical Properties
Molecular Weight: 349.773 g/mol	logS: -7.03492	SlogP: 5.5134	Reactive groups: 0

Topological Properties
Globularity: 4.82247e-05	Sterimol/B1: 2.10539	Sterimol/B2: 2.10582	Sterimol/B3: 4.2032
Sterimol/B4: 6.3325	Sterimol/L: 18.7088

Surface and Volume Properties
Accessible surface: 583.649	Positive charged surface: 273.204	Negative charged surface: 304.909	Volume: 312.375
Hydrophobic surface: 472.764	Hydrophilic surface: 110.885

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

MMs00498704
CHEMBLOCK-ZINC00107569