MMsINC Database Search


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MMsINC code: MMs02616305

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6372 kcal/mol

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

Topological Properties
Globularity: 0.0968601	Sterimol/B1: 2.63325	Sterimol/B2: 3.02507	Sterimol/B3: 3.82728
Sterimol/B4: 5.62394	Sterimol/L: 14.2429

Surface and Volume Properties
Accessible surface: 421.356	Positive charged surface: 199.412	Negative charged surface: 221.944	Volume: 209
Hydrophobic surface: 301.699	Hydrophilic surface: 119.657

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.