MMsINC Database Search


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MMsINC code: MMs00754484

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC(O)CN1CCCCC1)c1ccc(cc1)CCC

InChI:

InChI=1/C17H27NO2/c1-2-6-15-7-9-17(10-8-15)20-14-16(19)13-18-11-4-3-5-12-18/h7-10,16,19H,2-6,11-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6392 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.38912	SlogP: 2.86467	Reactive groups: 0

Topological Properties
Globularity: 0.0287389	Sterimol/B1: 3.05243	Sterimol/B2: 3.33024	Sterimol/B3: 3.49172
Sterimol/B4: 4.90904	Sterimol/L: 19.4964

Surface and Volume Properties
Accessible surface: 585.669	Positive charged surface: 439.08	Negative charged surface: 146.589	Volume: 300.375
Hydrophobic surface: 513.39	Hydrophilic surface: 72.279

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

MMs00754485
CHEMBRIDGE-ZINC03683897