MMsINC Database Search


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MMsINC code: MMs02616758

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1CC(N)CC(O)=O

InChI:

InChI=1/C10H11Cl2NO2/c11-7-2-1-6(9(12)4-7)3-8(13)5-10(14)15/h1-2,4,8H,3,5,13H2,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.616 kcal/mol

Physical Properties
Molecular Weight: 248.109 g/mol	logS: -2.45761	SlogP: 2.33787	Reactive groups: 0

Topological Properties
Globularity: 0.100846	Sterimol/B1: 2.55337	Sterimol/B2: 3.32458	Sterimol/B3: 3.44749
Sterimol/B4: 5.75975	Sterimol/L: 14.253

Surface and Volume Properties
Accessible surface: 428.99	Positive charged surface: 195.502	Negative charged surface: 233.488	Volume: 211.25
Hydrophobic surface: 293.279	Hydrophilic surface: 135.711

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.