MMsINC Database Search


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MMsINC code: MMs00216201

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)CC(=O)c1ccccc1

InChI:

InChI=1/C18H13NO3/c20-17(14-7-2-1-3-8-14)12-22-18(21)16-11-10-13-6-4-5-9-15(13)19-16/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8446 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -4.60732	SlogP: 3.2745	Reactive groups: 0

Topological Properties
Globularity: 0.00206492	Sterimol/B1: 2.373	Sterimol/B2: 2.37709	Sterimol/B3: 4.43749
Sterimol/B4: 4.85599	Sterimol/L: 18.323

Surface and Volume Properties
Accessible surface: 548.177	Positive charged surface: 285.623	Negative charged surface: 257.018	Volume: 278.125
Hydrophobic surface: 443.71	Hydrophilic surface: 104.467

Pharmacophoric Properties
Hydrogen bond donors: 0	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.