MMsINC Database Search


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MMsINC code: MMs01401878

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₅

SMILES:

Clc1cccc(Cl)c1C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C14H10Cl2O5/c1-19-13(17)11-6-5-8(21-11)7-20-14(18)12-9(15)3-2-4-10(12)16/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5032 kcal/mol

Physical Properties
Molecular Weight: 329.135 g/mol	logS: -5.28931	SlogP: 3.9964	Reactive groups: 0

Topological Properties
Globularity: 0.0677729	Sterimol/B1: 2.5114	Sterimol/B2: 3.17551	Sterimol/B3: 4.04866
Sterimol/B4: 6.69325	Sterimol/L: 15.9329

Surface and Volume Properties
Accessible surface: 553.889	Positive charged surface: 265.086	Negative charged surface: 288.802	Volume: 267.25
Hydrophobic surface: 460.489	Hydrophilic surface: 93.4

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.