MMsINC Database Search


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MMsINC code: MMs03304307

Type: Neutral
Formula: C₂₁H₁₄N₂O₃

SMILES:

O(C(=O)C(=O)c1c-2n(C=Cc3c-2[nH]c2c3cccc2)c2c1cccc2)C

InChI:

InChI=1/C21H14N2O3/c1-26-21(25)20(24)17-14-7-3-5-9-16(14)23-11-10-13-12-6-2-4-8-15(12)22-18(13)19(17)23/h2-11,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5647 kcal/mol

Physical Properties
Molecular Weight: 342.354 g/mol	logS: -5.33072	SlogP: 4.0866	Reactive groups: 0

Topological Properties
Globularity: 0.0400901	Sterimol/B1: 2.20611	Sterimol/B2: 2.46264	Sterimol/B3: 4.68011
Sterimol/B4: 10.2631	Sterimol/L: 15.5385

Surface and Volume Properties
Accessible surface: 577.21	Positive charged surface: 289.46	Negative charged surface: 276.666	Volume: 315.625
Hydrophobic surface: 503.22	Hydrophilic surface: 73.99

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.