MMsINC Database Search


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MMsINC code: MMs03383263

Type: Neutral
Formula: C₂₀H₂₇NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C20H27NO6/c1-13(20(23)21-15-7-5-6-8-15)27-18(22)10-9-14-11-16(24-2)19(26-4)17(12-14)25-3/h9-13,15H,5-8H2,1-4H3,(H,21,23)/b10-9+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.982 kcal/mol

Physical Properties
Molecular Weight: 377.437 g/mol	logS: -3.87927	SlogP: 2.7161	Reactive groups: 0

Topological Properties
Globularity: 0.0290434	Sterimol/B1: 1.99409	Sterimol/B2: 3.97978	Sterimol/B3: 5.85815
Sterimol/B4: 7.10191	Sterimol/L: 20.8822

Surface and Volume Properties
Accessible surface: 708.775	Positive charged surface: 532.825	Negative charged surface: 175.949	Volume: 368.25
Hydrophobic surface: 594.309	Hydrophilic surface: 114.466

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.