MMsINC Database Search


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MMsINC code: MMs00405649

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₃

SMILES:

ClCC(=O)Nc1cc2OC(=O)N(c2cc1)CCC

InChI:

InChI=1/C12H13ClN2O3/c1-2-5-15-9-4-3-8(14-11(16)7-13)6-10(9)18-12(15)17/h3-4,6H,2,5,7H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3129 kcal/mol

Physical Properties
Molecular Weight: 268.7 g/mol	logS: -3.55272	SlogP: 2.5927	Reactive groups: 1

Topological Properties
Globularity: 0.0285961	Sterimol/B1: 2.51023	Sterimol/B2: 3.00253	Sterimol/B3: 3.05223
Sterimol/B4: 5.68786	Sterimol/L: 16.1759

Surface and Volume Properties
Accessible surface: 478.979	Positive charged surface: 273.344	Negative charged surface: 205.634	Volume: 235.125
Hydrophobic surface: 272.9	Hydrophilic surface: 206.079

Pharmacophoric Properties
Hydrogen bond donors: 1	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.