MMsINC Database Search


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MMsINC code: MMs02915462

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

ClCCCC(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C14H18ClNO3/c1-2-10-19-14(18)11-5-7-12(8-6-11)16-13(17)4-3-9-15/h5-8H,2-4,9-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9489 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -3.34665	SlogP: 3.2109	Reactive groups: 1

Topological Properties
Globularity: 0.0159434	Sterimol/B1: 2.73573	Sterimol/B2: 3.01961	Sterimol/B3: 3.84788
Sterimol/B4: 3.92943	Sterimol/L: 20.2281

Surface and Volume Properties
Accessible surface: 556.294	Positive charged surface: 343.953	Negative charged surface: 212.341	Volume: 271.125
Hydrophobic surface: 382.664	Hydrophilic surface: 173.63

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.