MMsINC Database Search


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MMsINC code: MMs03894968

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

O1c2c(cccc2)C(O)=C(\C=N\c2ccccc2C(OC)=O)C1=O

InChI:

InChI=1/C18H13NO5/c1-23-17(21)11-6-2-4-8-14(11)19-10-13-16(20)12-7-3-5-9-15(12)24-18(13)22/h2-10,20H,1H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.989 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -4.78758	SlogP: 3.0638	Reactive groups: 0

Topological Properties
Globularity: 0.0395797	Sterimol/B1: 1.969	Sterimol/B2: 2.31605	Sterimol/B3: 4.01849
Sterimol/B4: 8.87641	Sterimol/L: 15.8985

Surface and Volume Properties
Accessible surface: 557.573	Positive charged surface: 351.302	Negative charged surface: 206.271	Volume: 291.375
Hydrophobic surface: 438.253	Hydrophilic surface: 119.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.