MMsINC Database Search


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MMsINC code: MMs02688474

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(CC)c1c2c(c3n(C)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C19H21NO3/c1-5-22-16-11-15-17(19(21)23-6-2)12(3)20(4)18(15)14-10-8-7-9-13(14)16/h7-11H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3477 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.84659	SlogP: 4.57452	Reactive groups: 0

Topological Properties
Globularity: 0.0562148	Sterimol/B1: 2.28649	Sterimol/B2: 3.35028	Sterimol/B3: 3.64278
Sterimol/B4: 10.9348	Sterimol/L: 15.1192

Surface and Volume Properties
Accessible surface: 589.619	Positive charged surface: 378.08	Negative charged surface: 194.508	Volume: 314.75
Hydrophobic surface: 500.389	Hydrophilic surface: 89.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.