MMsINC Database Search


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MMsINC code: MMs01645787

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O1c2c(CC1(C)C)cccc2OCC(=O)NCCOC

InChI:

InChI=1/C15H21NO4/c1-15(2)9-11-5-4-6-12(14(11)20-15)19-10-13(17)16-7-8-18-3/h4-6H,7-10H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6385 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.63914	SlogP: 1.54147	Reactive groups: 0

Topological Properties
Globularity: 0.0345176	Sterimol/B1: 2.50016	Sterimol/B2: 2.52091	Sterimol/B3: 4.52526
Sterimol/B4: 7.5392	Sterimol/L: 17.3747

Surface and Volume Properties
Accessible surface: 567.285	Positive charged surface: 424.404	Negative charged surface: 142.881	Volume: 277.625
Hydrophobic surface: 453.103	Hydrophilic surface: 114.182

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