MMsINC Database Search


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MMsINC code: MMs02601314

Type: Neutral
Formula: C₁₈H₁₇ClO₃

SMILES:

Clc1ccccc1C(=O)c1cc(ccc1C(O)=O)C(C)(C)C

InChI:

InChI=1/C18H17ClO3/c1-18(2,3)11-8-9-12(17(21)22)14(10-11)16(20)13-6-4-5-7-15(13)19/h4-10H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1257 kcal/mol

Physical Properties
Molecular Weight: 316.784 g/mol	logS: -6.18096	SlogP: 4.5667	Reactive groups: 0

Topological Properties
Globularity: 0.146091	Sterimol/B1: 3.57813	Sterimol/B2: 4.13484	Sterimol/B3: 5.39945
Sterimol/B4: 5.41686	Sterimol/L: 13.8959

Surface and Volume Properties
Accessible surface: 529.682	Positive charged surface: 282.412	Negative charged surface: 247.27	Volume: 295.875
Hydrophobic surface: 386.449	Hydrophilic surface: 143.233

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

MMs02601315
OTAVA-ZINC05553154