MMsINC Database Search


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MMsINC code: MMs01514015

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17NO3/c1-12-7-8-14(9-13(12)2)19(22)23-11-18(21)16-10-20-17-6-4-3-5-15(16)17/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.533 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.1036	SlogP: 3.82444	Reactive groups: 0

Topological Properties
Globularity: 0.00466475	Sterimol/B1: 2.37485	Sterimol/B2: 2.51201	Sterimol/B3: 3.03925
Sterimol/B4: 5.79463	Sterimol/L: 18.5491

Surface and Volume Properties
Accessible surface: 574.804	Positive charged surface: 316.007	Negative charged surface: 253.776	Volume: 300.375
Hydrophobic surface: 458.781	Hydrophilic surface: 116.023

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.