MMsINC Database Search


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MMsINC code: MMs02689552

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

Oc1ccccc1-c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C15H13NO/c1-16-13-8-4-2-6-11(13)10-14(16)12-7-3-5-9-15(12)17/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8756 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.60202	SlogP: 3.9101	Reactive groups: 0

Topological Properties
Globularity: 0.0597423	Sterimol/B1: 2.09467	Sterimol/B2: 2.69223	Sterimol/B3: 3.47779
Sterimol/B4: 6.24339	Sterimol/L: 13.7813

Surface and Volume Properties
Accessible surface: 443.277	Positive charged surface: 265.109	Negative charged surface: 172.728	Volume: 227.625
Hydrophobic surface: 400.023	Hydrophilic surface: 43.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.