MMsINC Database Search


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MMsINC code: MMs00629966

Type: Neutral
Formula: C₁₈H₁₃ClO₂

SMILES:

Clc1ccc(cc1)COC(=O)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8445 kcal/mol

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

Topological Properties
Globularity: 0.0471102	Sterimol/B1: 3.49211	Sterimol/B2: 3.64849	Sterimol/B3: 3.72123
Sterimol/B4: 6.02593	Sterimol/L: 17.4367

Surface and Volume Properties
Accessible surface: 540.744	Positive charged surface: 251.543	Negative charged surface: 278.13	Volume: 277.75
Hydrophobic surface: 507.983	Hydrophilic surface: 32.761

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.