MMsINC Database Search


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MMsINC code: MMs03221293

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O1CC(O)CN=C(c2c1c1c(cc2)cccc1)C

InChI:

InChI=1/C15H15NO2/c1-10-13-7-6-11-4-2-3-5-14(11)15(13)18-9-12(17)8-16-10/h2-7,12,17H,8-9H2,1H3/b16-10-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.458 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.66648	SlogP: 2.4021	Reactive groups: 0

Topological Properties
Globularity: 0.131378	Sterimol/B1: 2.407	Sterimol/B2: 2.49871	Sterimol/B3: 4.45486
Sterimol/B4: 7.29531	Sterimol/L: 11.7846

Surface and Volume Properties
Accessible surface: 439.597	Positive charged surface: 276.066	Negative charged surface: 155.948	Volume: 236.875
Hydrophobic surface: 369.427	Hydrophilic surface: 70.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.