MMsINC Database Search


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MMsINC code: MMs00371511

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O1C(CO)C(O)CC1Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H15NO5/c14-6-10-9(15)5-11(18-10)13-8-3-1-7(2-4-8)12(16)17/h1-4,9-11,13-15H,5-6H2,(H,16,17)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7586 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.11964	SlogP: 0.2649	Reactive groups: 0

Topological Properties
Globularity: 0.0653661	Sterimol/B1: 2.62718	Sterimol/B2: 3.45364	Sterimol/B3: 3.80045
Sterimol/B4: 4.7797	Sterimol/L: 15.0544

Surface and Volume Properties
Accessible surface: 474.917	Positive charged surface: 316.777	Negative charged surface: 158.14	Volume: 229.875
Hydrophobic surface: 260.112	Hydrophilic surface: 214.805

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00371512
ASINEX-ZINC04798299