MMsINC Database Search


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MMsINC code: MMs00602598

Type: Tautomer
Formula: C₁₄H₁₉NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)CC(=O)C

InChI:

InChI=1/C14H19NO4/c1-10(16)8-14(17)15-7-6-11-4-5-12(18-2)13(9-11)19-3/h4-5,9H,6-8H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3409 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.91387	SlogP: 1.34157	Reactive groups: 1

Topological Properties
Globularity: 0.0463949	Sterimol/B1: 3.13043	Sterimol/B2: 3.81895	Sterimol/B3: 4.06796
Sterimol/B4: 5.69195	Sterimol/L: 17.6314

Surface and Volume Properties
Accessible surface: 538.152	Positive charged surface: 404.844	Negative charged surface: 133.308	Volume: 264.75
Hydrophobic surface: 440.191	Hydrophilic surface: 97.961

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

search links for this molecule:

Parent related molecule:

MMs00602595
CHEMBRIDGE-ZINC00293254