MMsINC Database Search


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MMsINC code: MMs03504690

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O1C(C(O)(C)c2ccccc2)C(N)C(O)C1O

InChI:

InChI=1/C12H17NO4/c1-12(16,7-5-3-2-4-6-7)10-8(13)9(14)11(15)17-10/h2-6,8-11,14-16H,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.715 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -0.9416	SlogP: -0.389	Reactive groups: 0

Topological Properties
Globularity: 0.223206	Sterimol/B1: 1.99734	Sterimol/B2: 3.27457	Sterimol/B3: 4.4138
Sterimol/B4: 6.38958	Sterimol/L: 12.4065

Surface and Volume Properties
Accessible surface: 427.24	Positive charged surface: 295.405	Negative charged surface: 131.835	Volume: 221.875
Hydrophobic surface: 259.442	Hydrophilic surface: 167.798

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.