MMsINC Database Search


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MMsINC code: MMs02271655

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1c2c(-c3c1cccc3)c(C(=O)N)c(C)c(c2)C

InChI:

InChI=1/C16H13NO2/c1-8-7-12-14(13(9(8)2)16(17)19)10-5-3-4-6-11(10)15(12)18/h3-7H,1-2H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4008 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -5.43853	SlogP: 2.61374	Reactive groups: 0

Topological Properties
Globularity: 0.0362668	Sterimol/B1: 2.97439	Sterimol/B2: 3.16237	Sterimol/B3: 3.74412
Sterimol/B4: 6.69877	Sterimol/L: 12.9959

Surface and Volume Properties
Accessible surface: 455.865	Positive charged surface: 246.416	Negative charged surface: 199.948	Volume: 241.75
Hydrophobic surface: 323.569	Hydrophilic surface: 132.296

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.