MMsINC Database Search


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MMsINC code: MMs00044706

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

Oc1cc(N)c(cc1C(=O)C)C(O)=O

InChI:

InChI=1/C9H9NO4/c1-4(11)5-2-6(9(13)14)7(10)3-8(5)12/h2-3,12H,10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2412 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.02548	SlogP: 0.8752	Reactive groups: 0

Topological Properties
Globularity: 0.0176778	Sterimol/B1: 2.35563	Sterimol/B2: 2.39331	Sterimol/B3: 3.75542
Sterimol/B4: 5.74523	Sterimol/L: 10.6816

Surface and Volume Properties
Accessible surface: 370.433	Positive charged surface: 231.129	Negative charged surface: 139.304	Volume: 169
Hydrophobic surface: 152.86	Hydrophilic surface: 217.573

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00044707
APOLLO-ZINC00157995