MMsINC Database Search


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MMsINC code: MMs02229164

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O1c2c(cc(cc2)CO)C(O)NC1=O

InChI:

InChI=1/C9H9NO4/c11-4-5-1-2-7-6(3-5)8(12)10-9(13)14-7/h1-3,8,11-12H,4H2,(H,10,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8373 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.55561	SlogP: 0.6337	Reactive groups: 0

Topological Properties
Globularity: 0.0469903	Sterimol/B1: 2.80289	Sterimol/B2: 2.95972	Sterimol/B3: 3.10368
Sterimol/B4: 5.62708	Sterimol/L: 11.5925

Surface and Volume Properties
Accessible surface: 372.249	Positive charged surface: 231.965	Negative charged surface: 140.284	Volume: 167.75
Hydrophobic surface: 167.809	Hydrophilic surface: 204.44

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.