MMsINC Database Search


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MMsINC code: MMs01417184

Type: Neutral
Formula: C₁₅H₁₇Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)CC(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C15H17Cl2NO3/c16-12-6-5-10(7-13(12)17)8-15(20)21-9-14(19)18-11-3-1-2-4-11/h5-7,11H,1-4,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.641 kcal/mol

Physical Properties
Molecular Weight: 330.211 g/mol	logS: -4.42515	SlogP: 3.13787	Reactive groups: 1

Topological Properties
Globularity: 0.0428367	Sterimol/B1: 2.41282	Sterimol/B2: 3.46384	Sterimol/B3: 3.84727
Sterimol/B4: 5.91348	Sterimol/L: 18.9056

Surface and Volume Properties
Accessible surface: 583.187	Positive charged surface: 328.831	Negative charged surface: 254.355	Volume: 291.875
Hydrophobic surface: 503.345	Hydrophilic surface: 79.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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.