MMsINC Database Search


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MMsINC code: MMs03480785

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

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

InChI:

InChI=1/C9H9NO4/c1-14-9(13)8(10)6-3-2-5(11)4-7(6)12/h2-4,10-12H,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0812 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.57482	SlogP: 0.63867	Reactive groups: 0

Topological Properties
Globularity: 0.114406	Sterimol/B1: 2.5251	Sterimol/B2: 3.3971	Sterimol/B3: 4.13295
Sterimol/B4: 4.16216	Sterimol/L: 12.9955

Surface and Volume Properties
Accessible surface: 395.345	Positive charged surface: 258.255	Negative charged surface: 137.089	Volume: 172.125
Hydrophobic surface: 215.58	Hydrophilic surface: 179.765

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.