MMsINC Database Search


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MMsINC code: MMs00331550

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1c2c(C=C(c3[nH]c4c(n3)cc(cc4)C)C1=O)cccc2OC

InChI:

InChI=1/C18H14N2O3/c1-10-6-7-13-14(8-10)20-17(19-13)12-9-11-4-3-5-15(22-2)16(11)23-18(12)21/h3-9H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7056 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -5.32431	SlogP: 3.33952	Reactive groups: 0

Topological Properties
Globularity: 0.00593823	Sterimol/B1: 2.36569	Sterimol/B2: 2.63688	Sterimol/B3: 3.63839
Sterimol/B4: 5.32035	Sterimol/L: 17.744

Surface and Volume Properties
Accessible surface: 548.363	Positive charged surface: 337.76	Negative charged surface: 210.602	Volume: 284.125
Hydrophobic surface: 453.154	Hydrophilic surface: 95.209

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: no related molecules available.