MMsINC Database Search


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MMsINC code: MMs01865654

Type: Neutral
Formula: C₂₀H₁₀Cl₂O₅

SMILES:

Clc1cccc(Cl)c1\C=C\1/Oc2c(ccc(OC(=O)c3occc3)c2)C/1=O

InChI:

InChI=1/C20H10Cl2O5/c21-14-3-1-4-15(22)13(14)10-18-19(23)12-7-6-11(9-17(12)27-18)26-20(24)16-5-2-8-25-16/h1-10H/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.358 kcal/mol

Physical Properties
Molecular Weight: 401.201 g/mol	logS: -7.8827	SlogP: 5.4218	Reactive groups: 1

Topological Properties
Globularity: 0.0447513	Sterimol/B1: 2.44831	Sterimol/B2: 4.22702	Sterimol/B3: 4.34035
Sterimol/B4: 7.98012	Sterimol/L: 18.0629

Surface and Volume Properties
Accessible surface: 619.295	Positive charged surface: 259.668	Negative charged surface: 359.626	Volume: 332.375
Hydrophobic surface: 526.135	Hydrophilic surface: 93.16

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.