MMsINC Database Search


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MMsINC code: MMs03316325

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C)c1c(cccc1OC)\C=C\C(=O)NCC(OCC)=O

InChI:

InChI=1/C15H19NO5/c1-4-21-14(18)10-16-13(17)9-8-11-6-5-7-12(19-2)15(11)20-3/h5-9H,4,10H2,1-3H3,(H,16,17)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3521 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.87297	SlogP: 1.3963	Reactive groups: 1

Topological Properties
Globularity: 0.0106281	Sterimol/B1: 2.59208	Sterimol/B2: 2.73126	Sterimol/B3: 4.84588
Sterimol/B4: 5.15834	Sterimol/L: 20.4059

Surface and Volume Properties
Accessible surface: 575.185	Positive charged surface: 412.944	Negative charged surface: 162.242	Volume: 284.75
Hydrophobic surface: 439.246	Hydrophilic surface: 135.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.