MMsINC Database Search


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MMsINC code: MMs02214841

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O(C(=O)c1cccnc1C(OC)=O)C

InChI:

InChI=1/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(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)=64.0249 kcal/mol

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

Topological Properties
Globularity: 0.0414278	Sterimol/B1: 2.20043	Sterimol/B2: 2.21505	Sterimol/B3: 3.22516
Sterimol/B4: 8.07119	Sterimol/L: 11.2844

Surface and Volume Properties
Accessible surface: 393.533	Positive charged surface: 301.174	Negative charged surface: 92.3581	Volume: 175.125
Hydrophobic surface: 310.653	Hydrophilic surface: 82.88

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.