MMsINC Database Search


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MMsINC code: MMs03292561

Type: Neutral
Formula: C₂₀H₃₁NO₂

SMILES:

O(CCCCCC)c1ccc(cc1)C(=O)CCN1CCCCC1

InChI:

InChI=1/C20H31NO2/c1-2-3-4-8-17-23-19-11-9-18(10-12-19)20(22)13-16-21-14-6-5-7-15-21/h9-12H,2-8,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8361 kcal/mol

Physical Properties
Molecular Weight: 317.473 g/mol	logS: -4.34877	SlogP: 4.7044	Reactive groups: 0

Topological Properties
Globularity: 0.0159311	Sterimol/B1: 2.94712	Sterimol/B2: 3.19195	Sterimol/B3: 3.27762
Sterimol/B4: 7.25305	Sterimol/L: 21.8032

Surface and Volume Properties
Accessible surface: 664.504	Positive charged surface: 507.768	Negative charged surface: 156.735	Volume: 348
Hydrophobic surface: 601.342	Hydrophilic surface: 63.162

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03292562
PUBCHEM-ZINC05512097