MMsINC Database Search


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MMsINC code: MMs02249588

Type: Neutral
Formula: C₂₁H₂₇NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(CNC(=O)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H27NO5/c1-14(23)22-13-17(16-6-8-18(24-2)9-7-16)10-15-11-19(25-3)21(27-5)20(12-15)26-4/h6-9,11-12,17H,10,13H2,1-5H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.152 kcal/mol

Physical Properties
Molecular Weight: 373.449 g/mol	logS: -3.50529	SlogP: 3.18337	Reactive groups: 0

Topological Properties
Globularity: 0.168383	Sterimol/B1: 2.43074	Sterimol/B2: 2.56804	Sterimol/B3: 7.05586
Sterimol/B4: 9.18512	Sterimol/L: 18.2619

Surface and Volume Properties
Accessible surface: 677.677	Positive charged surface: 527.25	Negative charged surface: 150.426	Volume: 374.125
Hydrophobic surface: 604.926	Hydrophilic surface: 72.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.