MMsINC Database Search


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MMsINC code: MMs03430354

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O(C)C1=C(c2c(NC1=O)cccc2)c1ccccc1

InChI:

InChI=1/C16H13NO2/c1-19-15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-16(15)18/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4676 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.07909	SlogP: 2.86179	Reactive groups: 0

Topological Properties
Globularity: 0.122225	Sterimol/B1: 2.14704	Sterimol/B2: 2.75286	Sterimol/B3: 4.35006
Sterimol/B4: 8.40847	Sterimol/L: 12.3092

Surface and Volume Properties
Accessible surface: 464.415	Positive charged surface: 293.014	Negative charged surface: 171.401	Volume: 244.5
Hydrophobic surface: 396.702	Hydrophilic surface: 67.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.