MMsINC Database Search


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MMsINC code: MMs01455658

Type: Neutral
Formula: C₁₈H₁₅Cl₃O₄

SMILES:

Clc1c(C(OC(C(=O)c2ccc(OCC)cc2)C)=O)c(Cl)ccc1Cl

InChI:

InChI=1/C18H15Cl3O4/c1-3-24-12-6-4-11(5-7-12)17(22)10(2)25-18(23)15-13(19)8-9-14(20)16(15)21/h4-10H,3H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6338 kcal/mol

Physical Properties
Molecular Weight: 401.673 g/mol	logS: -6.77353	SlogP: 5.4737	Reactive groups: 0

Topological Properties
Globularity: 0.0559623	Sterimol/B1: 2.40538	Sterimol/B2: 4.7845	Sterimol/B3: 5.14801
Sterimol/B4: 5.14975	Sterimol/L: 19.1518

Surface and Volume Properties
Accessible surface: 632.368	Positive charged surface: 274.506	Negative charged surface: 357.861	Volume: 339
Hydrophobic surface: 528.484	Hydrophilic surface: 103.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.