MMsINC Database Search


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MMsINC code: MMs02322288

Type: Neutral
Formula: C₁₈H₁₁ClO₃

SMILES:

Clc1cc(ccc1)C(=O)c1c2c(ccc1C(O)=O)cccc2

InChI:

InChI=1/C18H11ClO3/c19-13-6-3-5-12(10-13)17(20)16-14-7-2-1-4-11(14)8-9-15(16)18(21)22/h1-10H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5152 kcal/mol

Physical Properties
Molecular Weight: 310.736 g/mol	logS: -6.03926	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.172267	Sterimol/B1: 2.7806	Sterimol/B2: 4.07708	Sterimol/B3: 5.46926
Sterimol/B4: 8.61801	Sterimol/L: 12.7669

Surface and Volume Properties
Accessible surface: 509.25	Positive charged surface: 224.314	Negative charged surface: 277.459	Volume: 275.625
Hydrophobic surface: 404	Hydrophilic surface: 105.25

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02322289
NCID-ZINC01689892