MMsINC Database Search


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MMsINC code: MMs00139320

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(CCn1cc(c2c1cccc2)C(OC)=O)c1ccccc1OC

InChI:

InChI=1/C19H19NO4/c1-22-17-9-5-6-10-18(17)24-12-11-20-13-15(19(21)23-2)14-7-3-4-8-16(14)20/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5347 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.84562	SlogP: 3.7819	Reactive groups: 0

Topological Properties
Globularity: 0.097325	Sterimol/B1: 2.56928	Sterimol/B2: 5.40295	Sterimol/B3: 6.61832
Sterimol/B4: 6.89839	Sterimol/L: 16.4375

Surface and Volume Properties
Accessible surface: 608.955	Positive charged surface: 413.135	Negative charged surface: 190.381	Volume: 316.875
Hydrophobic surface: 545.034	Hydrophilic surface: 63.921

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