MMsINC Database Search


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MMsINC code: MMs03090139

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

Oc1cc2CC(Nc2cc1O)C(=O)[O-]

InChI:

InChI=1/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4831 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -0.8976	SlogP: -0.81573	Reactive groups: 0

Topological Properties
Globularity: 0.0374938	Sterimol/B1: 2.56757	Sterimol/B2: 2.62588	Sterimol/B3: 2.92983
Sterimol/B4: 5.41177	Sterimol/L: 11.3837

Surface and Volume Properties
Accessible surface: 356.438	Positive charged surface: 206.468	Negative charged surface: 149.97	Volume: 161.625
Hydrophobic surface: 161.695	Hydrophilic surface: 194.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03090138
PUBCHEM-ZINC04096841