MMsINC Database Search


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MMsINC code: MMs01514013

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5501 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.94307	SlogP: 3.82444	Reactive groups: 0

Topological Properties
Globularity: 0.0574746	Sterimol/B1: 2.45512	Sterimol/B2: 4.72308	Sterimol/B3: 5.67109
Sterimol/B4: 5.75809	Sterimol/L: 17.829

Surface and Volume Properties
Accessible surface: 585.972	Positive charged surface: 320.359	Negative charged surface: 260.14	Volume: 301
Hydrophobic surface: 491.112	Hydrophilic surface: 94.86

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.