MMsINC Database Search


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MMsINC code: MMs02121785

Type: Neutral
Formula: C₁₆H₁₁ClO₂

SMILES:

Clc1cc(ccc1)\C=C/1\COc2c(cccc2)C\1=O

InChI:

InChI=1/C16H11ClO2/c17-13-5-3-4-11(9-13)8-12-10-19-15-7-2-1-6-14(15)16(12)18/h1-9H,10H2/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5637 kcal/mol

Physical Properties
Molecular Weight: 270.715 g/mol	logS: -4.90661	SlogP: 3.9987	Reactive groups: 1

Topological Properties
Globularity: 0.0593971	Sterimol/B1: 3.23329	Sterimol/B2: 3.66657	Sterimol/B3: 3.85089
Sterimol/B4: 4.32544	Sterimol/L: 15.2015

Surface and Volume Properties
Accessible surface: 476.134	Positive charged surface: 220.671	Negative charged surface: 255.462	Volume: 247.75
Hydrophobic surface: 420.582	Hydrophilic surface: 55.552

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.