MMsINC Database Search


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MMsINC code: MMs01580427

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C16H21NO4/c1-11-4-3-5-12(2)17(11)15(19)10-21-16(20)13-6-8-14(18)9-7-13/h6-9,11-12,18H,3-5,10H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7818 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.87981	SlogP: 2.3385	Reactive groups: 0

Topological Properties
Globularity: 0.0449905	Sterimol/B1: 2.2822	Sterimol/B2: 2.51714	Sterimol/B3: 4.91156
Sterimol/B4: 6.45698	Sterimol/L: 16.6005

Surface and Volume Properties
Accessible surface: 543.166	Positive charged surface: 356.236	Negative charged surface: 186.93	Volume: 284.625
Hydrophobic surface: 395.86	Hydrophilic surface: 147.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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.