MMsINC Database Search


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MMsINC code: MMs01270083

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

o1cccc1\C=C\C(OCC(=O)c1c2c([nH]c1)c(ccc2)CC)=O

InChI:

InChI=1/C19H17NO4/c1-2-13-5-3-7-15-16(11-20-19(13)15)17(21)12-24-18(22)9-8-14-6-4-10-23-14/h3-11,20H,2,12H2,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5778 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.08884	SlogP: 3.76257	Reactive groups: 0

Topological Properties
Globularity: 0.00919501	Sterimol/B1: 2.13232	Sterimol/B2: 2.59769	Sterimol/B3: 3.57703
Sterimol/B4: 6.26758	Sterimol/L: 20.7073

Surface and Volume Properties
Accessible surface: 606.494	Positive charged surface: 319.493	Negative charged surface: 281.041	Volume: 310
Hydrophobic surface: 466.207	Hydrophilic surface: 140.287

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.