MMsINC Database Search


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MMsINC code: MMs00446877

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O1C2Cn3c(C1(OC2)C)c(c1cc(ccc13)C)C

InChI:

InChI=1/C15H17NO2/c1-9-4-5-13-12(6-9)10(2)14-15(3)17-8-11(18-15)7-16(13)14/h4-6,11H,7-8H2,1-3H3/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2783 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.29579	SlogP: 3.43774	Reactive groups: 0

Topological Properties
Globularity: 0.0668269	Sterimol/B1: 3.11538	Sterimol/B2: 3.18967	Sterimol/B3: 4.41003
Sterimol/B4: 4.66145	Sterimol/L: 12.5513

Surface and Volume Properties
Accessible surface: 452.48	Positive charged surface: 295.607	Negative charged surface: 151.244	Volume: 241.5
Hydrophobic surface: 401.039	Hydrophilic surface: 51.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.