MMsINC Database Search


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MMsINC code: MMs03150218

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC)c1ccccc1C(=O)NCC(CCCC)CC

InChI:

InChI=1/C17H27NO2/c1-4-7-10-14(5-2)13-18-17(19)15-11-8-9-12-16(15)20-6-3/h8-9,11-12,14H,4-7,10,13H2,1-3H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5255 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -4.70023	SlogP: 4.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0507656	Sterimol/B1: 2.35216	Sterimol/B2: 4.81089	Sterimol/B3: 5.28213
Sterimol/B4: 5.72903	Sterimol/L: 17.6299

Surface and Volume Properties
Accessible surface: 586.789	Positive charged surface: 412.183	Negative charged surface: 174.606	Volume: 302.375
Hydrophobic surface: 485.546	Hydrophilic surface: 101.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.