MMsINC Database Search


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MMsINC code: MMs00660262

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1927 kcal/mol

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

Topological Properties
Globularity: 0.244117	Sterimol/B1: 2.13449	Sterimol/B2: 4.00879	Sterimol/B3: 5.54778
Sterimol/B4: 13.0695	Sterimol/L: 15.1061

Surface and Volume Properties
Accessible surface: 680.81	Positive charged surface: 506.616	Negative charged surface: 174.193	Volume: 363.75
Hydrophobic surface: 574.664	Hydrophilic surface: 106.146

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.