MMsINC Database Search


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MMsINC code: MMs02038063

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC(O)CN1CCCCC1C)c1cccc(C)c1C

InChI:

InChI=1/C17H27NO2/c1-13-7-6-9-17(15(13)3)20-12-16(19)11-18-10-5-4-8-14(18)2/h6-7,9,14,16,19H,4-5,8,10-12H2,1-3H3/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2085 kcal/mol

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

Topological Properties
Globularity: 0.0492746	Sterimol/B1: 3.3305	Sterimol/B2: 3.40737	Sterimol/B3: 3.58197
Sterimol/B4: 5.35048	Sterimol/L: 16.992

Surface and Volume Properties
Accessible surface: 560.079	Positive charged surface: 403.633	Negative charged surface: 156.447	Volume: 298
Hydrophobic surface: 502.59	Hydrophilic surface: 57.489

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

MMs02038064
IFLAB-ZINC04305010