MMsINC Database Search


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MMsINC code: MMs02095645

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(ccc1Cl)-c1n2c(CCC2)c(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C17H15Cl2NO4/c1-23-16(21)13-12-4-3-7-20(12)15(14(13)17(22)24-2)9-5-6-10(18)11(19)8-9/h5-6,8H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4547 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -4.88789	SlogP: 4.24767	Reactive groups: 0

Topological Properties
Globularity: 0.0741718	Sterimol/B1: 3.09009	Sterimol/B2: 3.66737	Sterimol/B3: 5.15115
Sterimol/B4: 7.40785	Sterimol/L: 15.6415

Surface and Volume Properties
Accessible surface: 597.634	Positive charged surface: 342.136	Negative charged surface: 255.498	Volume: 318.375
Hydrophobic surface: 517.828	Hydrophilic surface: 79.806

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.