MMsINC Database Search


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MMsINC code: MMs01429644

Type: Neutral
Formula: C₂₀H₁₅ClO₃

SMILES:

Clc1ccccc1COC(=O)c1ccc(cc1)-c1ccc(O)cc1

InChI:

InChI=1/C20H15ClO3/c21-19-4-2-1-3-17(19)13-24-20(23)16-7-5-14(6-8-16)15-9-11-18(22)12-10-15/h1-12,22H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4046 kcal/mol

Physical Properties
Molecular Weight: 338.79 g/mol	logS: -6.33323	SlogP: 5.336	Reactive groups: 0

Topological Properties
Globularity: 0.00248948	Sterimol/B1: 2.34148	Sterimol/B2: 2.40846	Sterimol/B3: 2.50111
Sterimol/B4: 6.91705	Sterimol/L: 19.2969

Surface and Volume Properties
Accessible surface: 589.912	Positive charged surface: 266.658	Negative charged surface: 312.183	Volume: 316.625
Hydrophobic surface: 496.988	Hydrophilic surface: 92.924

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.