MMsINC Database Search


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MMsINC code: MMs00940904

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1CNCC(O)=O

InChI:

InChI=1/C9H9Cl2NO2/c10-7-2-1-3-8(11)6(7)4-12-5-9(13)14/h1-3,12H,4-5H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5706 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -2.5898	SlogP: 2.434	Reactive groups: 0

Topological Properties
Globularity: 0.0934601	Sterimol/B1: 3.02784	Sterimol/B2: 3.72502	Sterimol/B3: 4.68855
Sterimol/B4: 4.79838	Sterimol/L: 12.9735

Surface and Volume Properties
Accessible surface: 411.423	Positive charged surface: 188.802	Negative charged surface: 222.62	Volume: 194.125
Hydrophobic surface: 294.303	Hydrophilic surface: 117.12

Pharmacophoric Properties
Hydrogen bond donors: 3	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.