MMsINC Database Search


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MMsINC code: MMs00285804

Type: Neutral
Formula: C₂₄H₁₃ClO₃

SMILES:

Clc1cccc(C(O)=O)c1C(=O)c1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C24H13ClO3/c25-19-6-2-5-18(24(27)28)22(19)23(26)17-12-10-15-8-7-13-3-1-4-14-9-11-16(17)21(15)20(13)14/h1-12H,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.775 kcal/mol

Physical Properties
Molecular Weight: 384.818 g/mol	logS: -9.24652	SlogP: 6.1666	Reactive groups: 0

Topological Properties
Globularity: 0.104722	Sterimol/B1: 3.9642	Sterimol/B2: 5.1771	Sterimol/B3: 5.24635
Sterimol/B4: 6.21471	Sterimol/L: 16.4829

Surface and Volume Properties
Accessible surface: 587.616	Positive charged surface: 256	Negative charged surface: 300.03	Volume: 345.375
Hydrophobic surface: 490.841	Hydrophilic surface: 96.775

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: 0

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Ions/Tautomers related molecules

MMs00285805
ASINEX-ZINC03094567