MMsINC Database Search


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MMsINC code: MMs01321254

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

O(CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1C(O)=O

InChI:

InChI=1/C19H15NO4/c21-18(12-24-17-11-4-3-9-15(17)19(22)23)20-16-10-5-7-13-6-1-2-8-14(13)16/h1-11H,12H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.838 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.27897	SlogP: 3.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0140235	Sterimol/B1: 2.10176	Sterimol/B2: 3.28148	Sterimol/B3: 3.30382
Sterimol/B4: 6.41938	Sterimol/L: 17.104

Surface and Volume Properties
Accessible surface: 563.11	Positive charged surface: 313.202	Negative charged surface: 239.551	Volume: 299.875
Hydrophobic surface: 441.563	Hydrophilic surface: 121.547

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01321255
ENAMINE-ZINC03235058