MMsINC Database Search


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MMsINC code: MMs00112031

Type: Neutral
Formula: C₉H₉Cl₂NO

SMILES:

Clc1cc(ccc1Cl)C(NC=O)C

InChI:

InChI=1/C9H9Cl2NO/c1-6(12-5-13)7-2-3-8(10)9(11)4-7/h2-6H,1H3,(H,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7623 kcal/mol

Physical Properties
Molecular Weight: 218.083 g/mol	logS: -3.22308	SlogP: 2.8959	Reactive groups: 0

Topological Properties
Globularity: 0.159656	Sterimol/B1: 2.09948	Sterimol/B2: 3.01195	Sterimol/B3: 4.46338
Sterimol/B4: 5.47395	Sterimol/L: 12.2087

Surface and Volume Properties
Accessible surface: 396.58	Positive charged surface: 180.132	Negative charged surface: 216.449	Volume: 187.875
Hydrophobic surface: 300.718	Hydrophilic surface: 95.862

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