MMsINC Database Search


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MMsINC code: MMs02035003

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC(O)CN1CC(CC(C1)C)C)c1cc(ccc1)C

InChI:

InChI=1/C17H27NO2/c1-13-5-4-6-17(8-13)20-12-16(19)11-18-9-14(2)7-15(3)10-18/h4-6,8,14-16,19H,7,9-12H2,1-3H3/t14-,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.376 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -2.76222	SlogP: 2.71262	Reactive groups: 0

Topological Properties
Globularity: 0.0394752	Sterimol/B1: 3.17506	Sterimol/B2: 3.27036	Sterimol/B3: 3.75693
Sterimol/B4: 5.66448	Sterimol/L: 17.8746

Surface and Volume Properties
Accessible surface: 568.352	Positive charged surface: 411.902	Negative charged surface: 156.45	Volume: 300.5
Hydrophobic surface: 487.699	Hydrophilic surface: 80.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02035004
IFLAB-ZINC04276566