MMsINC Database Search


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MMsINC code: MMs02217937

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

Oc1ccccc1-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C16H11NO3/c18-15-8-4-2-6-11(15)14-9-12(16(19)20)10-5-1-3-7-13(10)17-14/h1-9,18H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4017 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -3.97605	SlogP: 3.3056	Reactive groups: 0

Topological Properties
Globularity: 0.00224493	Sterimol/B1: 2.14185	Sterimol/B2: 2.14219	Sterimol/B3: 3.6389
Sterimol/B4: 7.05935	Sterimol/L: 14.1792

Surface and Volume Properties
Accessible surface: 466.361	Positive charged surface: 247.032	Negative charged surface: 208.257	Volume: 243.375
Hydrophobic surface: 326.634	Hydrophilic surface: 139.727

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

MMs02217938
NCID-ZINC00873904