MMsINC Database Search


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MMsINC code: MMs01781661

Type: Neutral
Formula: C₂₄H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C24H16ClNO3/c25-18-12-10-16(11-13-18)22-14-20(19-8-4-5-9-21(19)26-22)24(28)29-15-23(27)17-6-2-1-3-7-17/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.789 kcal/mol

Physical Properties
Molecular Weight: 401.849 g/mol	logS: -7.58387	SlogP: 5.5949	Reactive groups: 0

Topological Properties
Globularity: 0.002162	Sterimol/B1: 2.27138	Sterimol/B2: 2.47125	Sterimol/B3: 7.42713
Sterimol/B4: 7.60751	Sterimol/L: 18.2222

Surface and Volume Properties
Accessible surface: 675.429	Positive charged surface: 310.835	Negative charged surface: 353.161	Volume: 368.25
Hydrophobic surface: 591.419	Hydrophilic surface: 84.01

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.