MMsINC Database Search


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MMsINC code: MMs02229314

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

OC(=O)c1cc([nH]c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H13NO2/c19-17(20)14-11-15(12-7-3-1-4-8-12)18-16(14)13-9-5-2-6-10-13/h1-11,18H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3424 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.58786	SlogP: 4.0469	Reactive groups: 0

Topological Properties
Globularity: 0.0261382	Sterimol/B1: 2.77517	Sterimol/B2: 2.97343	Sterimol/B3: 3.54421
Sterimol/B4: 6.75506	Sterimol/L: 15.2731

Surface and Volume Properties
Accessible surface: 492.805	Positive charged surface: 257.84	Negative charged surface: 234.965	Volume: 259
Hydrophobic surface: 389.74	Hydrophilic surface: 103.065

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

MMs02229315
NCID-ZINC01568436