MMsINC Database Search


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MMsINC code: MMs00625739

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1C(=O)C

InChI:

InChI=1/C19H15NO5/c1-12(21)13-6-4-5-9-16(13)25-17(22)10-11-20-18(23)14-7-2-3-8-15(14)19(20)24/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1386 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.26942	SlogP: 2.4809	Reactive groups: 0

Topological Properties
Globularity: 0.0198793	Sterimol/B1: 2.35735	Sterimol/B2: 2.62978	Sterimol/B3: 3.21273
Sterimol/B4: 7.50171	Sterimol/L: 18.06

Surface and Volume Properties
Accessible surface: 584.627	Positive charged surface: 321.631	Negative charged surface: 262.996	Volume: 308.125
Hydrophobic surface: 452.693	Hydrophilic surface: 131.934

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.