MMsINC Database Search


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MMsINC code: MMs03943623

Type: Neutral
Formula: C₁₈H₁₂N₂O₃

SMILES:

O=C/1c2c(N\C\1=C\1/Nc3c(cccc3)C/1=O)c(ccc2)C(=O)C

InChI:

InChI=1/C18H12N2O3/c1-9(21)10-6-4-7-12-14(10)20-16(18(12)23)15-17(22)11-5-2-3-8-13(11)19-15/h2-8,19-20H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.551 kcal/mol

Physical Properties
Molecular Weight: 304.305 g/mol	logS: -4.62883	SlogP: 3.0174	Reactive groups: 1

Topological Properties
Globularity: 0.00273138	Sterimol/B1: 2.37251	Sterimol/B2: 2.37758	Sterimol/B3: 2.5738
Sterimol/B4: 7.31223	Sterimol/L: 15.6749

Surface and Volume Properties
Accessible surface: 520.013	Positive charged surface: 291.039	Negative charged surface: 228.973	Volume: 278.625
Hydrophobic surface: 387.576	Hydrophilic surface: 132.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.