MMsINC Database Search


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MMsINC code: MMs00855595

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

Oc1c2c(c3n(CCC)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C19H21NO3/c1-4-10-20-12(3)17(19(22)23-5-2)15-11-16(21)13-8-6-7-9-14(13)18(15)20/h6-9,11,21H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1329 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.63603	SlogP: 4.66162	Reactive groups: 0

Topological Properties
Globularity: 0.0765682	Sterimol/B1: 2.35561	Sterimol/B2: 2.57809	Sterimol/B3: 4.61782
Sterimol/B4: 9.81794	Sterimol/L: 15.1958

Surface and Volume Properties
Accessible surface: 570.404	Positive charged surface: 347.918	Negative charged surface: 207.394	Volume: 312.875
Hydrophobic surface: 442.535	Hydrophilic surface: 127.869

Pharmacophoric Properties
Hydrogen bond donors: 1	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.