MMsINC Database Search


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MMsINC code: MMs02900925

Type: Ionized
Formula: C₉H₇NO₅-2

SMILES:

Oc1cc(ccc1C(=O)[O-])C(N)C(=O)[O-]

InChI:

InChI=1/C9H9NO5/c10-7(9(14)15)4-1-2-5(8(12)13)6(11)3-4/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/p-2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.065 kcal/mol

Physical Properties
Molecular Weight: 209.157 g/mol	logS: -1.17399	SlogP: -2.3991	Reactive groups: 0

Topological Properties
Globularity: 0.0769696	Sterimol/B1: 2.77868	Sterimol/B2: 3.2064	Sterimol/B3: 3.76439
Sterimol/B4: 4.9111	Sterimol/L: 12.0977

Surface and Volume Properties
Accessible surface: 366.259	Positive charged surface: 156.815	Negative charged surface: 209.444	Volume: 171.625
Hydrophobic surface: 118.782	Hydrophilic surface: 247.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02900924
PUBCHEM-ZINC02559031