MMsINC Database Search


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MMsINC code: MMs02330782

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

Oc1c(cccc1NC(=O)C)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0887 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.20178	SlogP: 1.0488	Reactive groups: 0

Topological Properties
Globularity: 0.0178662	Sterimol/B1: 2.35809	Sterimol/B2: 2.53507	Sterimol/B3: 3.41575
Sterimol/B4: 5.06906	Sterimol/L: 12.8725

Surface and Volume Properties
Accessible surface: 374.391	Positive charged surface: 227.378	Negative charged surface: 147.013	Volume: 170.375
Hydrophobic surface: 200.665	Hydrophilic surface: 173.726

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

MMs02330783
NCID-ZINC01701208