MMsINC Database Search


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MMsINC code: MMs02825285

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1c(cccc1Cl)-c1c(C(OCC)=O)c(nc(C)c1C(OC)=O)C

InChI:

InChI=1/C18H17Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9919 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.73915	SlogP: 4.63554	Reactive groups: 0

Topological Properties
Globularity: 0.136045	Sterimol/B1: 3.50653	Sterimol/B2: 4.81411	Sterimol/B3: 6.10417
Sterimol/B4: 6.27328	Sterimol/L: 14.404

Surface and Volume Properties
Accessible surface: 590.604	Positive charged surface: 342.766	Negative charged surface: 247.838	Volume: 333.875
Hydrophobic surface: 515.251	Hydrophilic surface: 75.353

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.