MMsINC Database Search


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MMsINC code: MMs02092219

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

Oc1cc(NC(=O)C)ccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.258 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.61411	SlogP: 1.1372	Reactive groups: 0

Topological Properties
Globularity: 0.0173718	Sterimol/B1: 2.42348	Sterimol/B2: 2.6045	Sterimol/B3: 2.94693
Sterimol/B4: 4.91736	Sterimol/L: 13.8881

Surface and Volume Properties
Accessible surface: 418.873	Positive charged surface: 286.759	Negative charged surface: 132.114	Volume: 191.625
Hydrophobic surface: 289.225	Hydrophilic surface: 129.648

Pharmacophoric Properties
Hydrogen bond donors: 2	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.