MMsINC Database Search


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MMsINC code: MMs01974761

Type: Neutral
Formula: C₁₅H₈Cl₂O₃

SMILES:

Clc1cc(OC(=O)c2oc3c(c2)cccc3)ccc1Cl

InChI:

InChI=1/C15H8Cl2O3/c16-11-6-5-10(8-12(11)17)19-15(18)14-7-9-3-1-2-4-13(9)20-14/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4051 kcal/mol

Physical Properties
Molecular Weight: 307.132 g/mol	logS: -6.56577	SlogP: 4.9588	Reactive groups: 0

Topological Properties
Globularity: 0.045712	Sterimol/B1: 3.37752	Sterimol/B2: 3.55193	Sterimol/B3: 3.8438
Sterimol/B4: 4.10727	Sterimol/L: 17.1531

Surface and Volume Properties
Accessible surface: 512.304	Positive charged surface: 205.111	Negative charged surface: 301.629	Volume: 255.375
Hydrophobic surface: 462.911	Hydrophilic surface: 49.393

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.