MMsINC Database Search


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MMsINC code: MMs01399550

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1ccc(Cl)nc1C(OCC(=O)c1c(C)c(cc(C)c1C)C)=O

InChI:

InChI=1/C18H17Cl2NO3/c1-9-7-10(2)12(4)16(11(9)3)14(22)8-24-18(23)17-13(19)5-6-15(20)21-17/h5-7H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.842 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -6.43616	SlogP: 4.66178	Reactive groups: 0

Topological Properties
Globularity: 0.0657481	Sterimol/B1: 2.26926	Sterimol/B2: 4.85625	Sterimol/B3: 5.27871
Sterimol/B4: 7.20019	Sterimol/L: 16.6491

Surface and Volume Properties
Accessible surface: 608.393	Positive charged surface: 279.429	Negative charged surface: 328.963	Volume: 327.125
Hydrophobic surface: 522.795	Hydrophilic surface: 85.598

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.