MMsINC Database Search


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MMsINC code: MMs03278334

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(CC(O)CC)c1cc(O)c(cc1)/C(=N\O)/C

InChI:

InChI=1/C12H17NO4/c1-3-9(14)7-17-10-4-5-11(8(2)13-16)12(15)6-10/h4-6,9,14-16H,3,7H2,1-2H3/b13-8+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3232 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.52724	SlogP: 1.7401	Reactive groups: 0

Topological Properties
Globularity: 0.0234756	Sterimol/B1: 2.42673	Sterimol/B2: 3.47836	Sterimol/B3: 3.67013
Sterimol/B4: 4.40064	Sterimol/L: 16.5647

Surface and Volume Properties
Accessible surface: 486.155	Positive charged surface: 330.537	Negative charged surface: 155.618	Volume: 232.75
Hydrophobic surface: 304.476	Hydrophilic surface: 181.679

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: no related molecules available.