MMsINC Database Search


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MMsINC code: MMs00627152

Type: Neutral
Formula: C₁₈H₁₃ClO₂

SMILES:

Clc1ccccc1COC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H13ClO2/c19-17-11-4-2-7-14(17)12-21-18(20)16-10-5-8-13-6-1-3-9-15(13)16/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0373 kcal/mol

Physical Properties
Molecular Weight: 296.753 g/mol	logS: -6.14668	SlogP: 5.1166	Reactive groups: 0

Topological Properties
Globularity: 0.00359872	Sterimol/B1: 2.14039	Sterimol/B2: 2.60575	Sterimol/B3: 3.97742
Sterimol/B4: 6.13516	Sterimol/L: 16.2053

Surface and Volume Properties
Accessible surface: 524.877	Positive charged surface: 238.433	Negative charged surface: 275.374	Volume: 280
Hydrophobic surface: 494.124	Hydrophilic surface: 30.753

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.