MMsINC Database Search


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MMsINC code: MMs02738604

Type: Neutral
Formula: C₂₂H₁₅NO₄

SMILES:

O(C(=O)c1ccc(cc1)-c1nc2c(c3c(cc2)cccc3)c(c1)C(O)=O)C

InChI:

InChI=1/C22H15NO4/c1-27-22(26)15-8-6-14(7-9-15)19-12-17(21(24)25)20-16-5-3-2-4-13(16)10-11-18(20)23-19/h2-12H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.425 kcal/mol

Physical Properties
Molecular Weight: 357.365 g/mol	logS: -6.59761	SlogP: 4.5398	Reactive groups: 0

Topological Properties
Globularity: 0.00528231	Sterimol/B1: 2.79759	Sterimol/B2: 2.92017	Sterimol/B3: 4.66571
Sterimol/B4: 5.44938	Sterimol/L: 19.3985

Surface and Volume Properties
Accessible surface: 598.392	Positive charged surface: 325.39	Negative charged surface: 251.113	Volume: 326
Hydrophobic surface: 454.926	Hydrophilic surface: 143.466

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02738605
PUBCHEM-ZINC00811389