MMsINC Database Search


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MMsINC code: MMs01508509

Type: Neutral
Formula: C₁₉H₁₅ClO₃

SMILES:

Clc1ccc(OCC(Oc2cc3c(cc2)cccc3)=O)cc1C

InChI:

InChI=1/C19H15ClO3/c1-13-10-16(8-9-18(13)20)22-12-19(21)23-17-7-6-14-4-2-3-5-15(14)11-17/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.578 kcal/mol

Physical Properties
Molecular Weight: 326.779 g/mol	logS: -6.3484	SlogP: 4.78602	Reactive groups: 0

Topological Properties
Globularity: 0.0503668	Sterimol/B1: 2.50785	Sterimol/B2: 2.62183	Sterimol/B3: 4.96013
Sterimol/B4: 5.40421	Sterimol/L: 19.4589

Surface and Volume Properties
Accessible surface: 583.262	Positive charged surface: 290.729	Negative charged surface: 283.164	Volume: 302
Hydrophobic surface: 538.559	Hydrophilic surface: 44.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.