MMsINC Database Search


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MMsINC code: MMs00628283

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)CNC(OCC)=O

InChI:

InChI=1/C10H11Cl2NO2/c1-2-15-10(14)13-6-7-3-4-8(11)9(12)5-7/h3-5H,2,6H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.27449 kcal/mol

Physical Properties
Molecular Weight: 248.109 g/mol	logS: -3.40362	SlogP: 3.5059	Reactive groups: 0

Topological Properties
Globularity: 0.0778106	Sterimol/B1: 2.51913	Sterimol/B2: 3.86827	Sterimol/B3: 4.53531
Sterimol/B4: 4.58824	Sterimol/L: 15.571

Surface and Volume Properties
Accessible surface: 459.669	Positive charged surface: 237.164	Negative charged surface: 222.505	Volume: 214
Hydrophobic surface: 366.663	Hydrophilic surface: 93.006

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.