MMsINC Database Search


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MMsINC code: MMs02379408

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1c2c(cccc2)C(=O)NC1c1ccccc1

InChI:

InChI=1/C15H11NO2/c17-14-11-8-4-5-9-12(11)15(18)16-13(14)10-6-2-1-3-7-10/h1-9,13H,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4792 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.75266	SlogP: 2.4495	Reactive groups: 0

Topological Properties
Globularity: 0.270577	Sterimol/B1: 2.31502	Sterimol/B2: 3.86791	Sterimol/B3: 4.61826
Sterimol/B4: 5.68428	Sterimol/L: 12.081

Surface and Volume Properties
Accessible surface: 431.574	Positive charged surface: 221.541	Negative charged surface: 210.033	Volume: 222.875
Hydrophobic surface: 329.754	Hydrophilic surface: 101.82

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.