MMsINC Database Search


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MMsINC code: MMs00001277

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O1c2cc(ccc2OC1)C(N)C(O)=O

InChI:

InChI=1/C9H9NO4/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8H,4,10H2,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5557 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.00074	SlogP: 0.5952	Reactive groups: 0

Topological Properties
Globularity: 0.130731	Sterimol/B1: 2.6175	Sterimol/B2: 2.65991	Sterimol/B3: 3.7056
Sterimol/B4: 4.99474	Sterimol/L: 11.5051

Surface and Volume Properties
Accessible surface: 370.654	Positive charged surface: 237.532	Negative charged surface: 133.122	Volume: 169.125
Hydrophobic surface: 171.22	Hydrophilic surface: 199.434

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00001278
ACDBLOCKS-ZINC03676821