MMsINC Database Search


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MMsINC code: MMs02891290

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

OC(=O)c1ccccc1-c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C15H11NO2/c17-15(18)13-4-2-1-3-12(13)10-5-6-14-11(9-10)7-8-16-14/h1-9,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2616 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.07056	SlogP: 3.5331	Reactive groups: 0

Topological Properties
Globularity: 0.0776574	Sterimol/B1: 2.45655	Sterimol/B2: 2.76582	Sterimol/B3: 3.57872
Sterimol/B4: 6.98219	Sterimol/L: 13.7455

Surface and Volume Properties
Accessible surface: 440.67	Positive charged surface: 247.635	Negative charged surface: 185.529	Volume: 224.625
Hydrophobic surface: 314.353	Hydrophilic surface: 126.317

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

MMs02891291
PUBCHEM-ZINC02513026