MMsINC Database Search


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MMsINC code: MMs01640710

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

o1cccc1\C=C(\C#N)/C(OC(C(=O)c1c2c([nH]c1C)cccc2)C)=O

InChI:

InChI=1/C20H16N2O4/c1-12-18(16-7-3-4-8-17(16)22-12)19(23)13(2)26-20(24)14(11-21)10-15-6-5-9-25-15/h3-10,13,22H,1-2H3/b14-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3312 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -5.44071	SlogP: 3.7909	Reactive groups: 0

Topological Properties
Globularity: 0.0445496	Sterimol/B1: 2.40513	Sterimol/B2: 3.8514	Sterimol/B3: 3.99846
Sterimol/B4: 7.48325	Sterimol/L: 19.5158

Surface and Volume Properties
Accessible surface: 611.718	Positive charged surface: 310.574	Negative charged surface: 298.314	Volume: 328.75
Hydrophobic surface: 446.998	Hydrophilic surface: 164.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.