MMsINC Database Search


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MMsINC code: MMs02985556

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O1C(=NC(c2ccccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C16H13NO2/c1-11-7-9-13(10-8-11)15-17-14(16(18)19-15)12-5-3-2-4-6-12/h2-10,14H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6401 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.95956	SlogP: 3.13522	Reactive groups: 0

Topological Properties
Globularity: 0.0625554	Sterimol/B1: 3.14363	Sterimol/B2: 3.16629	Sterimol/B3: 3.18072
Sterimol/B4: 5.52924	Sterimol/L: 15.5901

Surface and Volume Properties
Accessible surface: 492.052	Positive charged surface: 258.598	Negative charged surface: 233.454	Volume: 246
Hydrophobic surface: 415.71	Hydrophilic surface: 76.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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.