MMsINC Database Search


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MMsINC code: MMs01366563

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C18H25NO5/c1-12-7-4-5-8-13(12)19-16(20)11-24-18(21)17-14(22-2)9-6-10-15(17)23-3/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3,(H,19,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5839 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -3.71285	SlogP: 2.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0517949	Sterimol/B1: 3.35386	Sterimol/B2: 3.7543	Sterimol/B3: 4.40867
Sterimol/B4: 8.03289	Sterimol/L: 17.1806

Surface and Volume Properties
Accessible surface: 632.173	Positive charged surface: 476.878	Negative charged surface: 155.295	Volume: 327.5
Hydrophobic surface: 525.651	Hydrophilic surface: 106.522

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.