MMsINC Database Search


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MMsINC code: MMs01395541

Type: Neutral
Formula: C₁₉H₁₁ClO₃

SMILES:

Clc1c2c(cccc2)c(OC(=O)c2oc3c(c2)cccc3)cc1

InChI:

InChI=1/C19H11ClO3/c20-15-9-10-17(14-7-3-2-6-13(14)15)23-19(21)18-11-12-5-1-4-8-16(12)22-18/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7047 kcal/mol

Physical Properties
Molecular Weight: 322.747 g/mol	logS: -7.70936	SlogP: 5.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0573721	Sterimol/B1: 3.51399	Sterimol/B2: 4.4059	Sterimol/B3: 4.7027
Sterimol/B4: 5.27598	Sterimol/L: 16.9877

Surface and Volume Properties
Accessible surface: 537.359	Positive charged surface: 240.737	Negative charged surface: 282.781	Volume: 288.25
Hydrophobic surface: 496.874	Hydrophilic surface: 40.485

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.