MMsINC Database Search


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MMsINC code: MMs03524507

Type: Neutral
Formula: C₁₄H₂₀ClNO₃

SMILES:

ClCC(=O)N(C(CO)C)c1c(cccc1C)C(O)C

InChI:

InChI=1/C14H20ClNO3/c1-9-5-4-6-12(11(3)18)14(9)16(10(2)8-17)13(19)7-15/h4-6,10-11,17-18H,7-8H2,1-3H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.716 kcal/mol

Physical Properties
Molecular Weight: 285.771 g/mol	logS: -2.62963	SlogP: 2.09642	Reactive groups: 1

Topological Properties
Globularity: 0.376197	Sterimol/B1: 2.52899	Sterimol/B2: 2.92615	Sterimol/B3: 6.73052
Sterimol/B4: 7.74177	Sterimol/L: 11.1643

Surface and Volume Properties
Accessible surface: 466.19	Positive charged surface: 268.932	Negative charged surface: 197.258	Volume: 270.75
Hydrophobic surface: 279.696	Hydrophilic surface: 186.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.