MMsINC Database Search


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MMsINC code: MMs02604623

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)cc2c1Oc1nc(C)c(cc1C2=O)C(OC(C)C)=O

InChI:

InChI=1/C17H13Cl2NO4/c1-7(2)23-17(22)10-6-12-14(21)11-4-9(18)5-13(19)15(11)24-16(12)20-8(10)3/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5295 kcal/mol

Physical Properties
Molecular Weight: 366.2 g/mol	logS: -5.87788	SlogP: 4.59872	Reactive groups: 0

Topological Properties
Globularity: 0.0318644	Sterimol/B1: 2.31654	Sterimol/B2: 3.14318	Sterimol/B3: 3.50403
Sterimol/B4: 8.11825	Sterimol/L: 16.5775

Surface and Volume Properties
Accessible surface: 585.615	Positive charged surface: 286.415	Negative charged surface: 299.199	Volume: 307.5
Hydrophobic surface: 459.667	Hydrophilic surface: 125.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.