MMsINC Database Search


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MMsINC code: MMs00091959

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O(C)c1ccccc1-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C17H13NO3/c1-21-16-9-5-3-7-12(16)15-10-13(17(19)20)11-6-2-4-8-14(11)18-15/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.344 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.38838	SlogP: 3.6086	Reactive groups: 0

Topological Properties
Globularity: 0.00468083	Sterimol/B1: 2.37245	Sterimol/B2: 2.3775	Sterimol/B3: 2.46004
Sterimol/B4: 8.49122	Sterimol/L: 13.7574

Surface and Volume Properties
Accessible surface: 496.174	Positive charged surface: 292.857	Negative charged surface: 190.52	Volume: 263.75
Hydrophobic surface: 389.006	Hydrophilic surface: 107.168

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

MMs00091960
ASINEX-ZINC00204971