MMsINC Database Search


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MMsINC code: MMs01237189

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H27NO4/c1-5-24-18-12-17(13-19(25-6-2)20(18)26-7-3)21(23)22-14-16-10-8-15(4)9-11-16/h8-13H,5-7,14H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.616 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.9056	SlogP: 4.38752	Reactive groups: 0

Topological Properties
Globularity: 0.0402869	Sterimol/B1: 2.56945	Sterimol/B2: 3.2822	Sterimol/B3: 3.94385
Sterimol/B4: 9.62904	Sterimol/L: 18.0585

Surface and Volume Properties
Accessible surface: 701.897	Positive charged surface: 484.059	Negative charged surface: 217.838	Volume: 364.875
Hydrophobic surface: 575.703	Hydrophilic surface: 126.194

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.