MMsINC Database Search


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MMsINC code: MMs00478424

Type: Neutral
Formula: C₁₄H₁₆ClNO₃

SMILES:

ClCC(O)COC=1c2c(NC(=O)C=1CC)cccc2

InChI:

InChI=1/C14H16ClNO3/c1-2-10-13(19-8-9(17)7-15)11-5-3-4-6-12(11)16-14(10)18/h3-6,9,17H,2,7-8H2,1H3,(H,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4362 kcal/mol

Physical Properties
Molecular Weight: 281.739 g/mol	logS: -3.39651	SlogP: 2.3761	Reactive groups: 1

Topological Properties
Globularity: 0.0867287	Sterimol/B1: 2.30809	Sterimol/B2: 2.40593	Sterimol/B3: 3.9963
Sterimol/B4: 9.12516	Sterimol/L: 13.6303

Surface and Volume Properties
Accessible surface: 496.188	Positive charged surface: 280.928	Negative charged surface: 215.26	Volume: 259.375
Hydrophobic surface: 306.011	Hydrophilic surface: 190.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.