MMsINC Database Search


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MMsINC code: MMs00653831

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O1C(CN(CC1C)C(=O)c1oc2c(cccc2)c1C)C

InChI:

InChI=1/C16H19NO3/c1-10-8-17(9-11(2)19-10)16(18)15-12(3)13-6-4-5-7-14(13)20-15/h4-7,10-11H,8-9H2,1-3H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0319 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -4.12964	SlogP: 2.99062	Reactive groups: 0

Topological Properties
Globularity: 0.0762236	Sterimol/B1: 2.00095	Sterimol/B2: 3.50136	Sterimol/B3: 3.62631
Sterimol/B4: 7.77601	Sterimol/L: 13.9872

Surface and Volume Properties
Accessible surface: 497.679	Positive charged surface: 331.494	Negative charged surface: 160.784	Volume: 269.5
Hydrophobic surface: 420.804	Hydrophilic surface: 76.875

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.