MMsINC Database Search


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MMsINC code: MMs01725194

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₄

SMILES:

Clc1c(cccc1Cl)C1C(C(OCC)=O)C(=NC(C)=C1C(OC)=O)C

InChI:

InChI=1/C18H19Cl2NO4/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/h6-8,14-15H,5H2,1-4H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6539 kcal/mol

Physical Properties
Molecular Weight: 384.259 g/mol	logS: -4.83372	SlogP: 4.1778	Reactive groups: 0

Topological Properties
Globularity: 0.250159	Sterimol/B1: 2.8905	Sterimol/B2: 4.59815	Sterimol/B3: 6.28204
Sterimol/B4: 7.55117	Sterimol/L: 14.5965

Surface and Volume Properties
Accessible surface: 585.227	Positive charged surface: 361.423	Negative charged surface: 223.804	Volume: 336
Hydrophobic surface: 520.407	Hydrophilic surface: 64.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01725195
FDA-ZINC00538566