MMsINC Database Search


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MMsINC code: MMs02991040

Type: Neutral
Formula: C₁₅H₁₃ClO₂

SMILES:

ClC(C(OC)=O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H13ClO2/c1-18-14(17)15(16,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.663 kcal/mol

Physical Properties
Molecular Weight: 260.72 g/mol	logS: -4.29979	SlogP: 3.6535	Reactive groups: 0

Topological Properties
Globularity: 0.229169	Sterimol/B1: 1.969	Sterimol/B2: 3.12459	Sterimol/B3: 5.58265
Sterimol/B4: 8.32371	Sterimol/L: 12.0593

Surface and Volume Properties
Accessible surface: 463.505	Positive charged surface: 252.377	Negative charged surface: 211.128	Volume: 246
Hydrophobic surface: 395.238	Hydrophilic surface: 68.267

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.