MMsINC Database Search


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MMsINC code: MMs00646518

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COc1ccc(cc1)CCC

InChI:

InChI=1/C21H27NO4/c1-4-5-16-6-9-18(10-7-16)26-15-21(23)22-13-12-17-8-11-19(24-2)20(14-17)25-3/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.647 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -5.04232	SlogP: 3.39394	Reactive groups: 0

Topological Properties
Globularity: 0.0257113	Sterimol/B1: 3.19359	Sterimol/B2: 4.49946	Sterimol/B3: 4.67829
Sterimol/B4: 4.77075	Sterimol/L: 23.7025

Surface and Volume Properties
Accessible surface: 711.867	Positive charged surface: 519.752	Negative charged surface: 192.114	Volume: 365.125
Hydrophobic surface: 607.312	Hydrophilic surface: 104.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.