MMsINC Database Search


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MMsINC code: MMs01268333

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

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

InChI:

InChI=1/C18H27NO4/c1-12-7-5-6-8-14(12)19-17(20)11-13-9-15(21-2)18(23-4)16(10-13)22-3/h9-10,12,14H,5-8,11H2,1-4H3,(H,19,20)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9421 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -3.41653	SlogP: 2.94977	Reactive groups: 0

Topological Properties
Globularity: 0.0501373	Sterimol/B1: 3.24447	Sterimol/B2: 3.43555	Sterimol/B3: 3.6002
Sterimol/B4: 8.40637	Sterimol/L: 16.4141

Surface and Volume Properties
Accessible surface: 610.048	Positive charged surface: 509.144	Negative charged surface: 100.904	Volume: 328.875
Hydrophobic surface: 548.593	Hydrophilic surface: 61.455

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.