MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02827486

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O1CC1COc1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C16H19NO4/c1-4-19-16(18)15-10(2)17(3)14-6-5-11(7-13(14)15)20-8-12-9-21-12/h5-7,12H,4,8-9H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1077 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -2.93298	SlogP: 2.80022	Reactive groups: 1

Topological Properties
Globularity: 0.0380976	Sterimol/B1: 2.11711	Sterimol/B2: 2.365	Sterimol/B3: 4.69535
Sterimol/B4: 9.54415	Sterimol/L: 15.2483

Surface and Volume Properties
Accessible surface: 563.669	Positive charged surface: 351.349	Negative charged surface: 206.567	Volume: 285
Hydrophobic surface: 466.674	Hydrophilic surface: 96.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.