MMsINC Database Search


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MMsINC code: MMs00115382

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCn1c2c(cccc2)c(C=O)c1C)c1ccccc1OC

InChI:

InChI=1/C19H19NO3/c1-14-16(13-21)15-7-3-4-8-17(15)20(14)11-12-23-19-10-6-5-9-18(19)22-2/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)=83.0905 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.78339	SlogP: 4.11622	Reactive groups: 1

Topological Properties
Globularity: 0.119035	Sterimol/B1: 2.20103	Sterimol/B2: 4.08075	Sterimol/B3: 5.45549
Sterimol/B4: 8.41536	Sterimol/L: 15.4001

Surface and Volume Properties
Accessible surface: 571.469	Positive charged surface: 359.737	Negative charged surface: 205.918	Volume: 308.5
Hydrophobic surface: 497.152	Hydrophilic surface: 74.317

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.