MMsINC Database Search


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MMsINC code: MMs00628069

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)CNC(OC)=O

InChI:

InChI=1/C9H9Cl2NO2/c1-14-9(13)12-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.47463 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -3.07641	SlogP: 3.1158	Reactive groups: 0

Topological Properties
Globularity: 0.0647158	Sterimol/B1: 2.51705	Sterimol/B2: 3.73437	Sterimol/B3: 3.74517
Sterimol/B4: 4.61598	Sterimol/L: 14.2876

Surface and Volume Properties
Accessible surface: 422.926	Positive charged surface: 220.468	Negative charged surface: 202.458	Volume: 197.5
Hydrophobic surface: 350.353	Hydrophilic surface: 72.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.