MMsINC Database Search


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MMsINC code: MMs00412803

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1c2c(OCC1C(NC(=O)c1ccccc1OC)C)cccc2

InChI:

InChI=1/C18H19NO4/c1-12(17-11-22-15-9-5-6-10-16(15)23-17)19-18(20)13-7-3-4-8-14(13)21-2/h3-10,12,17H,11H2,1-2H3,(H,19,20)/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8383 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.95254	SlogP: 2.6535	Reactive groups: 0

Topological Properties
Globularity: 0.0848823	Sterimol/B1: 2.35399	Sterimol/B2: 2.37899	Sterimol/B3: 5.36958
Sterimol/B4: 7.82819	Sterimol/L: 16.1393

Surface and Volume Properties
Accessible surface: 571.895	Positive charged surface: 380.645	Negative charged surface: 191.249	Volume: 302.625
Hydrophobic surface: 511.119	Hydrophilic surface: 60.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.