MMsINC Database Search


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MMsINC code: MMs00614932

Type: Neutral
Formula: C₁₉H₁₁NO₅

SMILES:

Oc1cc(N2C(=O)c3c4c(cccc4ccc3)C2=O)ccc1C(O)=O

InChI:

InChI=1/C19H11NO5/c21-15-9-11(7-8-12(15)19(24)25)20-17(22)13-5-1-3-10-4-2-6-14(16(10)13)18(20)23/h1-9,21H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.668 kcal/mol

Physical Properties
Molecular Weight: 333.299 g/mol	logS: -5.24392	SlogP: 3.0442	Reactive groups: 0

Topological Properties
Globularity: 0.0678867	Sterimol/B1: 2.45643	Sterimol/B2: 3.79843	Sterimol/B3: 3.99785
Sterimol/B4: 7.22253	Sterimol/L: 16.0647

Surface and Volume Properties
Accessible surface: 521.17	Positive charged surface: 277.555	Negative charged surface: 234.064	Volume: 287.625
Hydrophobic surface: 328.732	Hydrophilic surface: 192.438

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00614933
CHEMBRIDGE-ZINC00437616