MMsINC Database Search


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MMsINC code: MMs01618813

Type: Neutral
Formula: C₁₉H₂₇NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NC1CCCCC1C

InChI:

InChI=1/C19H27NO4/c1-13-7-5-6-8-15(13)20-18(21)10-9-14-11-16(22-2)19(24-4)17(12-14)23-3/h9-13,15H,5-8H2,1-4H3,(H,20,21)/b10-9+/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6147 kcal/mol

Physical Properties
Molecular Weight: 333.428 g/mol	logS: -3.86088	SlogP: 3.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0677055	Sterimol/B1: 2.17179	Sterimol/B2: 5.44572	Sterimol/B3: 5.49695
Sterimol/B4: 6.68811	Sterimol/L: 17.0863

Surface and Volume Properties
Accessible surface: 630.523	Positive charged surface: 495.34	Negative charged surface: 135.183	Volume: 340.75
Hydrophobic surface: 560.718	Hydrophilic surface: 69.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.