MMsINC Database Search


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MMsINC code: MMs01643090

Type: Neutral
Formula: C₁₉H₂₇NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N1CCCCCC1)=O

InChI:

InChI=1/C19H27NO6/c1-23-15-10-14(11-16(24-2)19(15)25-3)12-18(22)26-13-17(21)20-8-6-4-5-7-9-20/h10-11H,4-9,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.944 kcal/mol

Physical Properties
Molecular Weight: 365.426 g/mol	logS: -3.00172	SlogP: 2.20067	Reactive groups: 1

Topological Properties
Globularity: 0.0548494	Sterimol/B1: 2.25588	Sterimol/B2: 3.92929	Sterimol/B3: 4.25837
Sterimol/B4: 9.5253	Sterimol/L: 18.8359

Surface and Volume Properties
Accessible surface: 668.303	Positive charged surface: 550.353	Negative charged surface: 117.95	Volume: 353.375
Hydrophobic surface: 582.6	Hydrophilic surface: 85.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.