MMsINC Database Search


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MMsINC code: MMs02702914

Type: Neutral
Formula: C₁₈H₁₂N₂O₄

SMILES:

O(c1cccc(C#N)c1C#N)c1ccc(cc1)C(OCC(=O)C)=O

InChI:

InChI=1/C18H12N2O4/c1-12(21)11-23-18(22)13-5-7-15(8-6-13)24-17-4-2-3-14(9-19)16(17)10-20/h2-8H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4879 kcal/mol

Physical Properties
Molecular Weight: 320.304 g/mol	logS: -4.58989	SlogP: 2.96807	Reactive groups: 1

Topological Properties
Globularity: 0.0469967	Sterimol/B1: 2.54758	Sterimol/B2: 4.27704	Sterimol/B3: 4.69603
Sterimol/B4: 5.02555	Sterimol/L: 19.6345

Surface and Volume Properties
Accessible surface: 586.909	Positive charged surface: 308.852	Negative charged surface: 278.057	Volume: 296
Hydrophobic surface: 364.593	Hydrophilic surface: 222.316

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.