MMsINC Database Search


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MMsINC code: MMs00541770

Type: Neutral
Formula: C₁₇H₂₇NO₄

SMILES:

O1CC(O)C(O)CC1Nc1cc(OCCCCCC)ccc1

InChI:

InChI=1/C17H27NO4/c1-2-3-4-5-9-21-14-8-6-7-13(10-14)18-17-11-15(19)16(20)12-22-17/h6-8,10,15-20H,2-5,9,11-12H2,1H3/t15-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2591 kcal/mol

Physical Properties
Molecular Weight: 309.406 g/mol	logS: -3.27526	SlogP: 2.5258	Reactive groups: 0

Topological Properties
Globularity: 0.0222516	Sterimol/B1: 3.30614	Sterimol/B2: 3.53348	Sterimol/B3: 3.60949
Sterimol/B4: 4.88532	Sterimol/L: 21.7077

Surface and Volume Properties
Accessible surface: 620.666	Positive charged surface: 464.756	Negative charged surface: 155.91	Volume: 314.375
Hydrophobic surface: 478.562	Hydrophilic surface: 142.104

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.