MMsINC Database Search


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MMsINC code: MMs02344409

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O(C(=O)c1cc(ncc1)C(OC)=O)C

InChI:

InChI=1/C9H9NO4/c1-13-8(11)6-3-4-10-7(5-6)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)=50.0457 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.04312	SlogP: 0.6548	Reactive groups: 0

Topological Properties
Globularity: 0.0116671	Sterimol/B1: 2.37438	Sterimol/B2: 2.37565	Sterimol/B3: 2.84167
Sterimol/B4: 5.47907	Sterimol/L: 14.4369

Surface and Volume Properties
Accessible surface: 402.716	Positive charged surface: 301.685	Negative charged surface: 101.031	Volume: 176.625
Hydrophobic surface: 295.483	Hydrophilic surface: 107.233

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.