MMsINC Database Search


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MMsINC code: MMs03853115

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

OC(=O)c1ccccc1-c1cc2c(nc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5058 kcal/mol

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

Topological Properties
Globularity: 0.0660582	Sterimol/B1: 2.25906	Sterimol/B2: 3.54785	Sterimol/B3: 3.94393
Sterimol/B4: 5.90381	Sterimol/L: 14.161

Surface and Volume Properties
Accessible surface: 457.354	Positive charged surface: 257.917	Negative charged surface: 192.071	Volume: 236.625
Hydrophobic surface: 360.114	Hydrophilic surface: 97.24

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

MMs03853116
PUBCHEM-ZINC06757494