MMsINC Database Search


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MMsINC code: MMs01196091

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCCC1C(=O)N(Cc1c2OCOc2ccc1)c1ccccc1C

InChI:

InChI=1/C20H21NO4/c1-14-6-2-3-8-16(14)21(20(22)18-10-5-11-23-18)12-15-7-4-9-17-19(15)25-13-24-17/h2-4,6-9,18H,5,10-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.859 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.05947	SlogP: 3.70232	Reactive groups: 0

Topological Properties
Globularity: 0.278935	Sterimol/B1: 2.09499	Sterimol/B2: 3.35689	Sterimol/B3: 6.61587
Sterimol/B4: 7.55726	Sterimol/L: 12.0698

Surface and Volume Properties
Accessible surface: 547.098	Positive charged surface: 379.173	Negative charged surface: 167.924	Volume: 327.25
Hydrophobic surface: 471.416	Hydrophilic surface: 75.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.