MMsINC Database Search


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MMsINC code: MMs00292042

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O1CCOc2cc(N)c(cc12)C(O)=O

InChI:

InChI=1/C9H9NO4/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12/h3-4H,1-2,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7676 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.32476	SlogP: 0.7382	Reactive groups: 0

Topological Properties
Globularity: 0.0268022	Sterimol/B1: 2.83681	Sterimol/B2: 2.85628	Sterimol/B3: 2.96791
Sterimol/B4: 5.32816	Sterimol/L: 11.3867

Surface and Volume Properties
Accessible surface: 362.49	Positive charged surface: 261.551	Negative charged surface: 100.939	Volume: 165.75
Hydrophobic surface: 206.139	Hydrophilic surface: 156.351

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

MMs00292043
ASINEX-ZINC03888730