MMsINC Database Search


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MMsINC code: MMs00371513

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)=63.0335 kcal/mol

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

Topological Properties
Globularity: 0.103974	Sterimol/B1: 2.57835	Sterimol/B2: 3.69175	Sterimol/B3: 4.78283
Sterimol/B4: 5.17186	Sterimol/L: 14.3361

Surface and Volume Properties
Accessible surface: 470.839	Positive charged surface: 311.464	Negative charged surface: 159.375	Volume: 227.875
Hydrophobic surface: 260.559	Hydrophilic surface: 210.28

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

MMs00371514
ASINEX-ZINC04798300