MMsINC Database Search


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MMsINC code: MMs03350946

Type: Neutral
Formula: C₁₉H₂₇NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(OCC(=O)NC1CCCC1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1122 kcal/mol

Physical Properties
Molecular Weight: 365.426 g/mol	logS: -2.98963	SlogP: 2.24697	Reactive groups: 1

Topological Properties
Globularity: 0.0259831	Sterimol/B1: 2.30906	Sterimol/B2: 3.10164	Sterimol/B3: 4.25321
Sterimol/B4: 9.53155	Sterimol/L: 21.3897

Surface and Volume Properties
Accessible surface: 696.528	Positive charged surface: 559.772	Negative charged surface: 136.756	Volume: 358.125
Hydrophobic surface: 592.314	Hydrophilic surface: 104.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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.