MMsINC Database Search


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MMsINC code: MMs00622826

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)c1c2c(n(c1)C(=O)c1cc(C)c(cc1)C)cccc2)C

InChI:

InChI=1/C19H17NO3/c1-12-8-9-14(10-13(12)2)18(21)20-11-16(19(22)23-3)15-6-4-5-7-17(15)20/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5709 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.05357	SlogP: 3.73324	Reactive groups: 0

Topological Properties
Globularity: 0.103521	Sterimol/B1: 2.50524	Sterimol/B2: 4.98918	Sterimol/B3: 6.20684
Sterimol/B4: 6.25725	Sterimol/L: 15.4207

Surface and Volume Properties
Accessible surface: 561.419	Positive charged surface: 329.51	Negative charged surface: 227.452	Volume: 302
Hydrophobic surface: 480.336	Hydrophilic surface: 81.083

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.