MMsINC Database Search


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MMsINC code: MMs00061514

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C15H21NO5/c1-18-12-7-10(8-13(19-2)14(12)20-3)15(17)16-9-11-5-4-6-21-11/h7-8,11H,4-6,9H2,1-3H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7995 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.37717	SlogP: 1.6212	Reactive groups: 0

Topological Properties
Globularity: 0.0357569	Sterimol/B1: 1.97667	Sterimol/B2: 2.94187	Sterimol/B3: 3.6236
Sterimol/B4: 9.0149	Sterimol/L: 16.3949

Surface and Volume Properties
Accessible surface: 570.405	Positive charged surface: 474.953	Negative charged surface: 95.4513	Volume: 284.375
Hydrophobic surface: 499.532	Hydrophilic surface: 70.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.