MMsINC Database Search


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MMsINC code: MMs02350143

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

Oc1cc(ccc1NC(=O)C)C(O)=O

InChI:

InChI=1/C9H9NO4/c1-5(11)10-7-3-2-6(9(13)14)4-8(7)12/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)=44.7283 kcal/mol

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

Topological Properties
Globularity: 0.0202994	Sterimol/B1: 2.32461	Sterimol/B2: 2.52079	Sterimol/B3: 3.16921
Sterimol/B4: 4.80923	Sterimol/L: 12.7222

Surface and Volume Properties
Accessible surface: 383.906	Positive charged surface: 229.197	Negative charged surface: 154.71	Volume: 170
Hydrophobic surface: 190.684	Hydrophilic surface: 193.222

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

MMs02350144
NCID-ZINC01726450