MMsINC Database Search


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MMsINC code: MMs00287282

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C16H17NO2/c1-19-11-12(18)10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,18H,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4021 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.35557	SlogP: 3.0682	Reactive groups: 0

Topological Properties
Globularity: 0.0485441	Sterimol/B1: 2.41004	Sterimol/B2: 3.71382	Sterimol/B3: 5.85889
Sterimol/B4: 6.0675	Sterimol/L: 13.5982

Surface and Volume Properties
Accessible surface: 492.692	Positive charged surface: 314.856	Negative charged surface: 165.528	Volume: 259.125
Hydrophobic surface: 453.714	Hydrophilic surface: 38.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.