MMsINC Database Search


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MMsINC code: MMs02656759

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O=C(C(C(=O)N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H13NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,13H,(H2,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5459 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.67228	SlogP: 2.1384	Reactive groups: 0

Topological Properties
Globularity: 0.141273	Sterimol/B1: 3.18134	Sterimol/B2: 3.5389	Sterimol/B3: 3.75159
Sterimol/B4: 5.04756	Sterimol/L: 14.1006

Surface and Volume Properties
Accessible surface: 453.163	Positive charged surface: 240.892	Negative charged surface: 212.271	Volume: 233.875
Hydrophobic surface: 351.584	Hydrophilic surface: 101.579

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

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.