MMsINC Database Search


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MMsINC code: MMs02818950

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C(=O)C)c1ccc(nc1)COC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4795 kcal/mol

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

Topological Properties
Globularity: 0.024187	Sterimol/B1: 2.18788	Sterimol/B2: 2.66768	Sterimol/B3: 3.04667
Sterimol/B4: 5.31142	Sterimol/L: 14.9243

Surface and Volume Properties
Accessible surface: 434.81	Positive charged surface: 275.912	Negative charged surface: 158.898	Volume: 191.875
Hydrophobic surface: 327.821	Hydrophilic surface: 106.989

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.