MMsINC Database Search


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MMsINC code: MMs02395185

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

Oc1ccccc1C(=O)\C=C(/O)\c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H13NO3/c20-16-8-4-2-6-13(16)17(21)11-18(22)15-10-9-12-5-1-3-7-14(12)19-15/h1-11,20,22H/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5712 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -4.0171	SlogP: 3.7222	Reactive groups: 1

Topological Properties
Globularity: 0.0021944	Sterimol/B1: 2.27987	Sterimol/B2: 2.39503	Sterimol/B3: 3.46512
Sterimol/B4: 6.06559	Sterimol/L: 16.4021

Surface and Volume Properties
Accessible surface: 531.269	Positive charged surface: 285.11	Negative charged surface: 240.182	Volume: 274.25
Hydrophobic surface: 415.739	Hydrophilic surface: 115.53

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02395186 NCID-ZINC04706844	MMs02395188 NCID-ZINC04706844	MMs02395187 NCID-ZINC04706844
MMs02395189 NCID-ZINC04706844