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MMsINC code: MMs00873154

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(CCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5475 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.91736	SlogP: 4.3888	Reactive groups: 0

Topological Properties
Globularity: 0.00558994	Sterimol/B1: 2.37884	Sterimol/B2: 2.38457	Sterimol/B3: 5.26011
Sterimol/B4: 5.41185	Sterimol/L: 18.7541

Surface and Volume Properties
Accessible surface: 572.889	Positive charged surface: 336.621	Negative charged surface: 224.616	Volume: 299.875
Hydrophobic surface: 434.587	Hydrophilic surface: 138.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00873155
CHEMDIV-ZINC02291981