MMsINC Database Search


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MMsINC code: MMs00042130

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7661 kcal/mol

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

Topological Properties
Globularity: 0.00329422	Sterimol/B1: 2.3713	Sterimol/B2: 2.37891	Sterimol/B3: 4.97514
Sterimol/B4: 5.71757	Sterimol/L: 16.3563

Surface and Volume Properties
Accessible surface: 507.309	Positive charged surface: 293.512	Negative charged surface: 202.725	Volume: 262.875
Hydrophobic surface: 387.869	Hydrophilic surface: 119.44

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

MMs00042131
APOLLO-ZINC00039344