MMsINC Database Search


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MMsINC code: MMs02590013

Type: Neutral
Formula: C₂₀H₁₅ClO₂

SMILES:

Clc1ccccc1COC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H15ClO2/c21-19-9-5-4-8-18(19)14-23-20(22)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0739 kcal/mol

Physical Properties
Molecular Weight: 322.791 g/mol	logS: -6.69518	SlogP: 5.6304	Reactive groups: 0

Topological Properties
Globularity: 0.00189285	Sterimol/B1: 2.3737	Sterimol/B2: 2.37639	Sterimol/B3: 3.57382
Sterimol/B4: 5.74028	Sterimol/L: 18.7206

Surface and Volume Properties
Accessible surface: 577.018	Positive charged surface: 247.867	Negative charged surface: 318.079	Volume: 312
Hydrophobic surface: 537.029	Hydrophilic surface: 39.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.