MMsINC Database Search


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MMsINC code: MMs01274394

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O1CCCC1CNC(=O)COc1ccc(cc1OC)C

InChI:

InChI=1/C15H21NO4/c1-11-5-6-13(14(8-11)18-2)20-10-15(17)16-9-12-4-3-7-19-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1243 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.82715	SlogP: 1.67762	Reactive groups: 0

Topological Properties
Globularity: 0.0186385	Sterimol/B1: 2.65999	Sterimol/B2: 2.99752	Sterimol/B3: 3.29411
Sterimol/B4: 7.28831	Sterimol/L: 17.9215

Surface and Volume Properties
Accessible surface: 565.58	Positive charged surface: 427.402	Negative charged surface: 138.177	Volume: 278
Hydrophobic surface: 487.9	Hydrophilic surface: 77.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.