MMsINC Database Search


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MMsINC code: MMs02993643

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NC(CC)C

InChI:

InChI=1/C14H19Cl2NO2/c1-3-10(2)17-14(18)5-4-8-19-13-7-6-11(15)9-12(13)16/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0536 kcal/mol

Physical Properties
Molecular Weight: 304.217 g/mol	logS: -4.01629	SlogP: 4.0671	Reactive groups: 0

Topological Properties
Globularity: 0.0407173	Sterimol/B1: 2.24553	Sterimol/B2: 2.441	Sterimol/B3: 4.72469
Sterimol/B4: 6.15558	Sterimol/L: 18.3559

Surface and Volume Properties
Accessible surface: 570.238	Positive charged surface: 314.029	Negative charged surface: 256.209	Volume: 282.875
Hydrophobic surface: 490.021	Hydrophilic surface: 80.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.