MMsINC Database Search


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MMsINC code: MMs00785717

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(CC(=O)c1c2c(n(c1)CC(OC)=O)cccc2)c1ccccc1

InChI:

InChI=1/C19H17NO4/c1-23-19(22)12-20-11-16(15-9-5-6-10-17(15)20)18(21)13-24-14-7-3-2-4-8-14/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4721 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.12659	SlogP: 3.3424	Reactive groups: 1

Topological Properties
Globularity: 0.0341239	Sterimol/B1: 2.08554	Sterimol/B2: 2.34311	Sterimol/B3: 4.33033
Sterimol/B4: 9.99439	Sterimol/L: 16.1337

Surface and Volume Properties
Accessible surface: 593.612	Positive charged surface: 358.233	Negative charged surface: 229.314	Volume: 310.625
Hydrophobic surface: 509.053	Hydrophilic surface: 84.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.