MMsINC Database Search


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MMsINC code: MMs01222462

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1C=C(n2c3c(nc2)cccc3)C(=O)c2cc(CC)c(O)cc12

InChI:

InChI=1/C18H14N2O3/c1-2-11-7-12-17(8-16(11)21)23-9-15(18(12)22)20-10-19-13-5-3-4-6-14(13)20/h3-10,21H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.092 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.96913	SlogP: 3.37797	Reactive groups: 1

Topological Properties
Globularity: 0.066143	Sterimol/B1: 2.43912	Sterimol/B2: 2.81282	Sterimol/B3: 4.54377
Sterimol/B4: 5.65786	Sterimol/L: 15.666

Surface and Volume Properties
Accessible surface: 531.449	Positive charged surface: 298.69	Negative charged surface: 232.759	Volume: 285.25
Hydrophobic surface: 415.82	Hydrophilic surface: 115.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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.