MMsINC Database Search


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MMsINC code: MMs03881871

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

OC(=O)c1ccc(cc1)-c1c2ncccc2ccc1

InChI:

InChI=1/C16H11NO2/c18-16(19)13-8-6-11(7-9-13)14-5-1-3-12-4-2-10-17-15(12)14/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1527 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -4.3692	SlogP: 3.6	Reactive groups: 0

Topological Properties
Globularity: 0.042574	Sterimol/B1: 2.45982	Sterimol/B2: 2.49519	Sterimol/B3: 3.3615
Sterimol/B4: 7.30481	Sterimol/L: 14.1987

Surface and Volume Properties
Accessible surface: 459.652	Positive charged surface: 260.664	Negative charged surface: 189.026	Volume: 239.375
Hydrophobic surface: 355.402	Hydrophilic surface: 104.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03881872
PUBCHEM-ZINC06863640