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MMsINC code: MMs01305478

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O(CC(=O)NC(C(C)C)C(O)=O)c1cc(OC)ccc1

InChI:

InChI=1/C14H19NO5/c1-9(2)13(14(17)18)15-12(16)8-20-11-6-4-5-10(7-11)19-3/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1094 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -2.3848	SlogP: 1.2994	Reactive groups: 0

Topological Properties
Globularity: 0.0425598	Sterimol/B1: 2.21353	Sterimol/B2: 3.46922	Sterimol/B3: 3.80142
Sterimol/B4: 5.57963	Sterimol/L: 17.1487

Surface and Volume Properties
Accessible surface: 532.613	Positive charged surface: 357.366	Negative charged surface: 175.247	Volume: 267.25
Hydrophobic surface: 358.347	Hydrophilic surface: 174.266

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01305479
ENAMINE-ZINC03204734