MMsINC Database Search


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MMsINC code: MMs02642180

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/C1CCC=CC1

InChI:

InChI=1/C15H15NO/c17-15-13(10-11-6-2-1-3-7-11)12-8-4-5-9-14(12)16-15/h1-2,4-5,8-11H,3,6-7H2,(H,16,17)/b13-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0979 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.85533	SlogP: 3.3784	Reactive groups: 0

Topological Properties
Globularity: 0.0818702	Sterimol/B1: 2.43582	Sterimol/B2: 3.41428	Sterimol/B3: 3.82936
Sterimol/B4: 5.76941	Sterimol/L: 14.5487

Surface and Volume Properties
Accessible surface: 452.387	Positive charged surface: 285.022	Negative charged surface: 167.365	Volume: 229.625
Hydrophobic surface: 346.778	Hydrophilic surface: 105.609

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