MMsINC Database Search


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MMsINC code: MMs00756477

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C15H15NO/c1-11(17)10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,17H,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4422 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.54014	SlogP: 3.4417	Reactive groups: 0

Topological Properties
Globularity: 0.0768487	Sterimol/B1: 3.04886	Sterimol/B2: 3.147	Sterimol/B3: 5.57001
Sterimol/B4: 6.34683	Sterimol/L: 11.4219

Surface and Volume Properties
Accessible surface: 443.366	Positive charged surface: 265.036	Negative charged surface: 167.329	Volume: 232.5
Hydrophobic surface: 385.992	Hydrophilic surface: 57.374

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.