MMsINC Database Search


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MMsINC code: MMs00445484

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

Oc1c(nc2c(cccc2)c1C(O)=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.556 kcal/mol

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

Topological Properties
Globularity: 0.0371074	Sterimol/B1: 2.72541	Sterimol/B2: 3.11989	Sterimol/B3: 4.43145
Sterimol/B4: 5.63982	Sterimol/L: 14.1904

Surface and Volume Properties
Accessible surface: 473.463	Positive charged surface: 239.446	Negative charged surface: 224.453	Volume: 245
Hydrophobic surface: 340.49	Hydrophilic surface: 132.973

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

MMs00445485
AURORAFEINCHEMIE-ZINC00001877