MMsINC Database Search


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MMsINC code: MMs02252971

Type: Ionized
Formula: C₈H₈NO₄-

SMILES:

O(C)c1c(N)c(ccc1O)C(=O)[O-]

InChI:

InChI=1/C8H9NO4/c1-13-7-5(10)3-2-4(6(7)9)8(11)12/h2-3,10H,9H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2738 kcal/mol

Physical Properties
Molecular Weight: 182.155 g/mol	logS: -1.02404	SlogP: -0.6535	Reactive groups: 0

Topological Properties
Globularity: 0.0620078	Sterimol/B1: 2.23318	Sterimol/B2: 3.02254	Sterimol/B3: 3.05705
Sterimol/B4: 5.62926	Sterimol/L: 10.8474

Surface and Volume Properties
Accessible surface: 341.723	Positive charged surface: 201.816	Negative charged surface: 139.908	Volume: 157.625
Hydrophobic surface: 174.285	Hydrophilic surface: 167.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02252970
NCID-ZINC01599707