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MMsINC code: MMs01332426

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC(O)CN1CCCCC1C)c1cc(ccc1C)C

InChI:

InChI=1/C17H27NO2/c1-13-7-8-14(2)17(10-13)20-12-16(19)11-18-9-5-4-6-15(18)3/h7-8,10,15-16,19H,4-6,9,11-12H2,1-3H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2235 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -2.84636	SlogP: 2.91754	Reactive groups: 0

Topological Properties
Globularity: 0.059247	Sterimol/B1: 2.164	Sterimol/B2: 2.71094	Sterimol/B3: 4.51575
Sterimol/B4: 7.5538	Sterimol/L: 16.4771

Surface and Volume Properties
Accessible surface: 567.367	Positive charged surface: 414.011	Negative charged surface: 153.356	Volume: 300.75
Hydrophobic surface: 515.188	Hydrophilic surface: 52.179

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

MMs01332427
ENAMINE-ZINC03254038