MMsINC Database Search


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MMsINC code: MMs03241200

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

O(Cc1c([O-])c([nH+]cc1CO)C)C(=O)C

InChI:

InChI=1/C10H13NO4/c1-6-10(14)9(5-15-7(2)13)8(4-12)3-11-6/h3,12,14H,4-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8049 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -0.47435	SlogP: 1.04112	Reactive groups: 0

Topological Properties
Globularity: 0.0952405	Sterimol/B1: 2.49237	Sterimol/B2: 3.17474	Sterimol/B3: 3.38595
Sterimol/B4: 7.69061	Sterimol/L: 12.1451

Surface and Volume Properties
Accessible surface: 422.24	Positive charged surface: 280.479	Negative charged surface: 141.761	Volume: 195.75
Hydrophobic surface: 246.744	Hydrophilic surface: 175.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
Chiral centers: 0

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.