MMsINC Database Search


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MMsINC code: MMs02548639

Type: Neutral
Formula: C₁₅H₂₂ClNO₃

SMILES:

ClCC(O)C(NC(OC(C)(C)C)=O)Cc1ccccc1

InChI:

InChI=1/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,19)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2442 kcal/mol

Physical Properties
Molecular Weight: 299.798 g/mol	logS: -3.21367	SlogP: 2.72207	Reactive groups: 1

Topological Properties
Globularity: 0.137496	Sterimol/B1: 3.28809	Sterimol/B2: 3.86853	Sterimol/B3: 5.74052
Sterimol/B4: 6.47479	Sterimol/L: 12.4904

Surface and Volume Properties
Accessible surface: 546.096	Positive charged surface: 308.904	Negative charged surface: 237.193	Volume: 290.875
Hydrophobic surface: 364.479	Hydrophilic surface: 181.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.