MMsINC Database Search


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MMsINC code: MMs03537750

Type: Ionized
Formula: C₉H₈NO₅-

SMILES:

Oc1c(cccc1O)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C9H9NO5/c11-6-3-1-2-5(8(6)14)9(15)10-4-7(12)13/h1-3,11,14H,4H2,(H,10,15)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5886 kcal/mol

Physical Properties
Molecular Weight: 210.165 g/mol	logS: -1.0634	SlogP: -1.4225	Reactive groups: 0

Topological Properties
Globularity: 0.00847724	Sterimol/B1: 2.37471	Sterimol/B2: 2.37525	Sterimol/B3: 2.56675
Sterimol/B4: 5.91649	Sterimol/L: 13.1789

Surface and Volume Properties
Accessible surface: 387.375	Positive charged surface: 201.687	Negative charged surface: 185.688	Volume: 175.25
Hydrophobic surface: 184.44	Hydrophilic surface: 202.935

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03537749
PUBCHEM-ZINC06091711