MMsINC Database Search


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MMsINC code: MMs02215488

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O1C(C(NC1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H13NO2/c17-15-16-13(11-7-3-1-4-8-11)14(18-15)12-9-5-2-6-10-12/h1-10,13-14H,(H,16,17)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4601 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.52457	SlogP: 3.3998	Reactive groups: 0

Topological Properties
Globularity: 0.0735069	Sterimol/B1: 2.9159	Sterimol/B2: 2.99234	Sterimol/B3: 3.18934
Sterimol/B4: 7.0752	Sterimol/L: 13.224

Surface and Volume Properties
Accessible surface: 452.279	Positive charged surface: 235.792	Negative charged surface: 216.486	Volume: 234.375
Hydrophobic surface: 362.409	Hydrophilic surface: 89.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.