MMsINC Database Search


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MMsINC code: MMs00266398

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

Oc1cc2c(n(CCOC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C15H19NO4/c1-4-20-15(18)14-10(2)16(7-8-19-3)13-6-5-11(17)9-12(13)14/h5-6,9,17H,4,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6556 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.37181	SlogP: 2.74482	Reactive groups: 0

Topological Properties
Globularity: 0.121272	Sterimol/B1: 2.27435	Sterimol/B2: 2.43811	Sterimol/B3: 5.02169
Sterimol/B4: 8.68302	Sterimol/L: 14.9592

Surface and Volume Properties
Accessible surface: 545.117	Positive charged surface: 375.746	Negative charged surface: 163.619	Volume: 274.125
Hydrophobic surface: 423.301	Hydrophilic surface: 121.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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.