MMsINC Database Search


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MMsINC code: MMs02215034

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C(=O)C)c1cccnc1COC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9338 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.02227	SlogP: 1.3364	Reactive groups: 0

Topological Properties
Globularity: 0.118874	Sterimol/B1: 2.19749	Sterimol/B2: 4.07686	Sterimol/B3: 4.18092
Sterimol/B4: 6.60406	Sterimol/L: 12.0332

Surface and Volume Properties
Accessible surface: 425.799	Positive charged surface: 262.765	Negative charged surface: 163.034	Volume: 191.625
Hydrophobic surface: 324.632	Hydrophilic surface: 101.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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.