MMsINC Database Search


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MMsINC code: MMs02657186

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C(=O)Cc1[nH]c(cc1C=O)C=O)CC

InChI:

InChI=1/C10H11NO4/c1-2-15-10(14)4-9-7(5-12)3-8(6-13)11-9/h3,5-6,11H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7719 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -0.91657	SlogP: 0.74527	Reactive groups: 1

Topological Properties
Globularity: 0.0685038	Sterimol/B1: 2.71558	Sterimol/B2: 3.51639	Sterimol/B3: 3.74226
Sterimol/B4: 5.43757	Sterimol/L: 14.0789

Surface and Volume Properties
Accessible surface: 426.443	Positive charged surface: 278.465	Negative charged surface: 147.977	Volume: 193.125
Hydrophobic surface: 214.2	Hydrophilic surface: 212.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.