MMsINC Database Search


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MMsINC code: MMs02697954

Type: Neutral
Formula: C₁₈H₁₃ClO₃

SMILES:

Clc1cc(ccc1)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C18H13ClO3/c19-15-7-3-4-12(8-15)11-22-18(21)16-9-13-5-1-2-6-14(13)10-17(16)20/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5146 kcal/mol

Physical Properties
Molecular Weight: 312.752 g/mol	logS: -5.78473	SlogP: 4.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0546789	Sterimol/B1: 2.55208	Sterimol/B2: 3.70665	Sterimol/B3: 4.68789
Sterimol/B4: 7.76353	Sterimol/L: 15.5497

Surface and Volume Properties
Accessible surface: 553.002	Positive charged surface: 267.834	Negative charged surface: 274.096	Volume: 285.25
Hydrophobic surface: 474.068	Hydrophilic surface: 78.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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.