MMsINC Database Search


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MMsINC code: MMs01368760

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

Oc1cc(ccc1)\C=C\1/c2c(N(C)C/1=O)cccc2

InChI:

InChI=1/C16H13NO2/c1-17-15-8-3-2-7-13(15)14(16(17)19)10-11-5-4-6-12(18)9-11/h2-10,18H,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3561 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.52474	SlogP: 2.9092	Reactive groups: 0

Topological Properties
Globularity: 0.0359485	Sterimol/B1: 2.02885	Sterimol/B2: 2.42354	Sterimol/B3: 3.51067
Sterimol/B4: 7.38928	Sterimol/L: 14.3578

Surface and Volume Properties
Accessible surface: 468.141	Positive charged surface: 291.475	Negative charged surface: 176.666	Volume: 242.375
Hydrophobic surface: 394.87	Hydrophilic surface: 73.271

Pharmacophoric Properties
Hydrogen bond donors: 1	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.