MMsINC Database Search


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MMsINC code: MMs02129255

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O1CCCC1C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H21NO4/c1-18-12-6-5-11(10-14(12)19-2)7-8-16-15(17)13-4-3-9-20-13/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6485 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.38826	SlogP: 1.54147	Reactive groups: 0

Topological Properties
Globularity: 0.04039	Sterimol/B1: 2.02458	Sterimol/B2: 2.90229	Sterimol/B3: 3.88642
Sterimol/B4: 7.45861	Sterimol/L: 17.1978

Surface and Volume Properties
Accessible surface: 560.9	Positive charged surface: 443.801	Negative charged surface: 117.099	Volume: 274.125
Hydrophobic surface: 483.941	Hydrophilic surface: 76.959

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.