MMsINC Database Search


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MMsINC code: MMs02206835

Type: Neutral
Formula: C₁₇H₁₂ClNO₄

SMILES:

Clc1cc(c2OCOCc2c1)CN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C17H12ClNO4/c18-12-5-10(16-11(6-12)8-22-9-23-16)7-19-14-4-2-1-3-13(14)15(20)17(19)21/h1-6H,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3006 kcal/mol

Physical Properties
Molecular Weight: 329.739 g/mol	logS: -4.45784	SlogP: 3.4688	Reactive groups: 0

Topological Properties
Globularity: 0.117015	Sterimol/B1: 2.77372	Sterimol/B2: 4.66429	Sterimol/B3: 5.57095
Sterimol/B4: 6.04624	Sterimol/L: 13.5757

Surface and Volume Properties
Accessible surface: 511.231	Positive charged surface: 274.609	Negative charged surface: 236.622	Volume: 281.375
Hydrophobic surface: 377.688	Hydrophilic surface: 133.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.