MMsINC Database Search


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MMsINC code: MMs02126938

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(OCC)=O

InChI:

InChI=1/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2159 kcal/mol

Physical Properties
Molecular Weight: 300.141 g/mol	logS: -4.91732	SlogP: 4.13352	Reactive groups: 0

Topological Properties
Globularity: 0.194629	Sterimol/B1: 2.42747	Sterimol/B2: 3.87843	Sterimol/B3: 5.47021
Sterimol/B4: 8.39216	Sterimol/L: 11.444

Surface and Volume Properties
Accessible surface: 495.408	Positive charged surface: 228.078	Negative charged surface: 267.33	Volume: 253.75
Hydrophobic surface: 433.879	Hydrophilic surface: 61.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.