MMsINC Database Search


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MMsINC code: MMs02243398

Type: Neutral
Formula: C₇H₅NO₅

SMILES:

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

InChI:

InChI=1/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9358 kcal/mol

Physical Properties
Molecular Weight: 183.119 g/mol	logS: -1.78256	SlogP: 0.9986	Reactive groups: 0

Topological Properties
Globularity: 0.00594226	Sterimol/B1: 2.097	Sterimol/B2: 2.26049	Sterimol/B3: 2.4272
Sterimol/B4: 5.40235	Sterimol/L: 11.138

Surface and Volume Properties
Accessible surface: 334.044	Positive charged surface: 150.389	Negative charged surface: 183.655	Volume: 142.625
Hydrophobic surface: 118.422	Hydrophilic surface: 215.622

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02243399
NCID-ZINC01587672