MMsINC Database Search


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MMsINC code: MMs00477769

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

OC1(CC)C(=O)c2c3n(c4c(c3ccc2)cccc4)C1=O

InChI:

InChI=1/C17H13NO3/c1-2-17(21)15(19)12-8-5-7-11-10-6-3-4-9-13(10)18(14(11)12)16(17)20/h3-9,21H,2H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9968 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.58297	SlogP: 2.7721	Reactive groups: 0

Topological Properties
Globularity: 0.0912891	Sterimol/B1: 2.51945	Sterimol/B2: 3.80585	Sterimol/B3: 4.65058
Sterimol/B4: 6.67374	Sterimol/L: 13.0849

Surface and Volume Properties
Accessible surface: 465.965	Positive charged surface: 237.802	Negative charged surface: 216.68	Volume: 257.625
Hydrophobic surface: 355.436	Hydrophilic surface: 110.529

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.