MMsINC Database Search


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MMsINC code: MMs00589295

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C17H13NO2/c1-20-17(19)14-11-16(12-7-3-2-4-8-12)18-15-10-6-5-9-13(14)15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4011 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.75033	SlogP: 3.6884	Reactive groups: 0

Topological Properties
Globularity: 0.00490736	Sterimol/B1: 2.31572	Sterimol/B2: 2.42524	Sterimol/B3: 2.45559
Sterimol/B4: 10.0011	Sterimol/L: 13.7107

Surface and Volume Properties
Accessible surface: 501.665	Positive charged surface: 294.148	Negative charged surface: 195.589	Volume: 256.875
Hydrophobic surface: 447.694	Hydrophilic surface: 53.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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.