MMsINC Database Search


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MMsINC code: MMs00718092

Type: Neutral
Formula: C₂₀H₂₇NO₄

SMILES:

o1cccc1CNC(=O)c1c(OCCCC)cccc1OCCCC

InChI:

InChI=1/C20H27NO4/c1-3-5-12-24-17-10-7-11-18(25-13-6-4-2)19(17)20(22)21-15-16-9-8-14-23-16/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9941 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -5.23964	SlogP: 4.8338	Reactive groups: 0

Topological Properties
Globularity: 0.0497189	Sterimol/B1: 3.62134	Sterimol/B2: 3.64673	Sterimol/B3: 4.82245
Sterimol/B4: 8.611	Sterimol/L: 19.3903

Surface and Volume Properties
Accessible surface: 701.764	Positive charged surface: 466.395	Negative charged surface: 235.37	Volume: 354.125
Hydrophobic surface: 592.044	Hydrophilic surface: 109.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.