MMsINC Database Search


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MMsINC code: MMs02698081

Type: Neutral
Formula: C₁₈H₁₃ClO₂

SMILES:

Clc1cc(ccc1)COC(=O)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2057 kcal/mol

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

Topological Properties
Globularity: 0.0529365	Sterimol/B1: 3.48917	Sterimol/B2: 3.78891	Sterimol/B3: 4.7025
Sterimol/B4: 6.04097	Sterimol/L: 16.2769

Surface and Volume Properties
Accessible surface: 541.22	Positive charged surface: 251.735	Negative charged surface: 278.414	Volume: 280.125
Hydrophobic surface: 508.459	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.