MMsINC Database Search


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MMsINC code: MMs00000814

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9549 kcal/mol

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

Topological Properties
Globularity: 0.113653	Sterimol/B1: 2.73765	Sterimol/B2: 2.87492	Sterimol/B3: 3.3323
Sterimol/B4: 5.12031	Sterimol/L: 11.4385

Surface and Volume Properties
Accessible surface: 369.54	Positive charged surface: 235.212	Negative charged surface: 134.328	Volume: 169.125
Hydrophobic surface: 172.944	Hydrophilic surface: 196.596

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00000815
ACDBLOCKS-ZINC02570797