MMsINC Database Search


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MMsINC code: MMs01289505

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C14H19NO4/c1-4-19-11-7-5-10(6-8-11)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3587 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.63519	SlogP: 1.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0698266	Sterimol/B1: 3.47815	Sterimol/B2: 3.64889	Sterimol/B3: 3.72986
Sterimol/B4: 4.91623	Sterimol/L: 15.4317

Surface and Volume Properties
Accessible surface: 510.359	Positive charged surface: 323.263	Negative charged surface: 187.096	Volume: 257.75
Hydrophobic surface: 334.96	Hydrophilic surface: 175.399

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01289506
ENAMINE-ZINC03068349