MMsINC Database Search


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MMsINC code: MMs00660261

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(C)c1cc(ccc1OC)C(NC(=O)CCC)c1ccc(OCC)cc1

InChI:

InChI=1/C21H27NO4/c1-5-7-20(23)22-21(15-8-11-17(12-9-15)26-6-2)16-10-13-18(24-3)19(14-16)25-4/h8-14,21H,5-7H2,1-4H3,(H,22,23)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3765 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.50161	SlogP: 4.2037	Reactive groups: 0

Topological Properties
Globularity: 0.218113	Sterimol/B1: 2.3778	Sterimol/B2: 4.20407	Sterimol/B3: 5.34579
Sterimol/B4: 11.4152	Sterimol/L: 16.6104

Surface and Volume Properties
Accessible surface: 681.598	Positive charged surface: 509.834	Negative charged surface: 171.764	Volume: 364.625
Hydrophobic surface: 579.253	Hydrophilic surface: 102.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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.