MMsINC Database Search


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MMsINC code: MMs03700610

Type: Neutral
Formula: C₁₃H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCCOCC

InChI:

InChI=1/C13H17Cl2NO3/c1-2-18-7-3-6-16-13(17)9-19-12-5-4-10(14)8-11(12)15/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3096 kcal/mol

Physical Properties
Molecular Weight: 306.189 g/mol	logS: -3.74803	SlogP: 2.915	Reactive groups: 0

Topological Properties
Globularity: 0.0103079	Sterimol/B1: 2.37559	Sterimol/B2: 2.37827	Sterimol/B3: 3.19469
Sterimol/B4: 5.86975	Sterimol/L: 20.7057

Surface and Volume Properties
Accessible surface: 578.358	Positive charged surface: 333.507	Negative charged surface: 244.852	Volume: 276.125
Hydrophobic surface: 492.748	Hydrophilic surface: 85.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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.