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MMsINC code: MMs00854376

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

OC(=O)C(CC(=O)c1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17NO3/c1-12-6-8-13(9-7-12)18(21)10-15(19(22)23)16-11-20-17-5-3-2-4-14(16)17/h2-9,11,15,20H,10H2,1H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4297 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.0353	SlogP: 3.91752	Reactive groups: 0

Topological Properties
Globularity: 0.0944497	Sterimol/B1: 2.58189	Sterimol/B2: 4.25883	Sterimol/B3: 4.39487
Sterimol/B4: 6.52042	Sterimol/L: 16.9215

Surface and Volume Properties
Accessible surface: 559.308	Positive charged surface: 308.963	Negative charged surface: 246.732	Volume: 296.5
Hydrophobic surface: 417.598	Hydrophilic surface: 141.71

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00854377
CHEMDIV-ZINC00517811