MMsINC Database Search


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MMsINC code: MMs02361249

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(C(=O)N(C)C1CCC=C1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H17NO2/c1-18(14-9-3-4-10-14)17(19)20-16-12-6-8-13-7-2-5-11-15(13)16/h2-3,5-9,11-12,14H,4,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.391 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.0825	SlogP: 3.989	Reactive groups: 0

Topological Properties
Globularity: 0.0644255	Sterimol/B1: 2.07485	Sterimol/B2: 4.92823	Sterimol/B3: 4.93871
Sterimol/B4: 5.02205	Sterimol/L: 14.6722

Surface and Volume Properties
Accessible surface: 504.424	Positive charged surface: 311.105	Negative charged surface: 185.388	Volume: 268.5
Hydrophobic surface: 450.35	Hydrophilic surface: 54.074

Pharmacophoric Properties
Hydrogen bond donors: 0	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.