MMsINC Database Search


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MMsINC code: MMs01901583

Type: Neutral
Formula: C₁₁H₁₅NO₄

SMILES:

O(C)c1cc(ccc1O)C(CC(O)=O)CN

InChI:

InChI=1/C11H15NO4/c1-16-10-4-7(2-3-9(10)13)8(6-12)5-11(14)15/h2-4,8,13H,5-6,12H2,1H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3237 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -0.55202	SlogP: 0.9178	Reactive groups: 0

Topological Properties
Globularity: 0.216319	Sterimol/B1: 2.02671	Sterimol/B2: 3.37725	Sterimol/B3: 5.03332
Sterimol/B4: 7.00148	Sterimol/L: 12.3128

Surface and Volume Properties
Accessible surface: 442.424	Positive charged surface: 325.191	Negative charged surface: 117.233	Volume: 211.125
Hydrophobic surface: 235.998	Hydrophilic surface: 206.426

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.