MMsINC Database Search


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MMsINC code: MMs00502144

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O(C(=O)c1nc(ccc1)C(OC)=O)C

InChI:

InChI=1/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7355 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.19604	SlogP: 0.6548	Reactive groups: 0

Topological Properties
Globularity: 0.0170538	Sterimol/B1: 2.37483	Sterimol/B2: 2.37556	Sterimol/B3: 2.56242
Sterimol/B4: 7.46556	Sterimol/L: 11.4498

Surface and Volume Properties
Accessible surface: 404.646	Positive charged surface: 283.299	Negative charged surface: 121.347	Volume: 174.625
Hydrophobic surface: 290.095	Hydrophilic surface: 114.551

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.