MMsINC Database Search


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MMsINC code: MMs00695500

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₅

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)C=C(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C18H16Cl2O5/c1-3-23-17(21)13(18(22)24-4-2)10-11-8-9-15(25-11)12-6-5-7-14(19)16(12)20/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.225 kcal/mol

Physical Properties
Molecular Weight: 383.227 g/mol	logS: -6.95994	SlogP: 4.763	Reactive groups: 0

Topological Properties
Globularity: 0.0823496	Sterimol/B1: 3.91254	Sterimol/B2: 4.92544	Sterimol/B3: 5.39885
Sterimol/B4: 5.80118	Sterimol/L: 17.2486

Surface and Volume Properties
Accessible surface: 623.961	Positive charged surface: 348.256	Negative charged surface: 275.705	Volume: 334.5
Hydrophobic surface: 526.078	Hydrophilic surface: 97.883

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.