MMsINC Database Search


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MMsINC code: MMs01459939

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C)c1c(cccc1OC)\C=C\C(OCC(=O)NC(CCC)C)=O

InChI:

InChI=1/C18H25NO5/c1-5-7-13(2)19-16(20)12-24-17(21)11-10-14-8-6-9-15(22-3)18(14)23-4/h6,8-11,13H,5,7,12H2,1-4H3,(H,19,20)/b11-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1832 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -3.91717	SlogP: 2.565	Reactive groups: 0

Topological Properties
Globularity: 0.0376596	Sterimol/B1: 2.5269	Sterimol/B2: 3.97914	Sterimol/B3: 5.82981
Sterimol/B4: 5.93395	Sterimol/L: 21.435

Surface and Volume Properties
Accessible surface: 654.927	Positive charged surface: 467.553	Negative charged surface: 187.374	Volume: 336.25
Hydrophobic surface: 513.267	Hydrophilic surface: 141.66

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

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.