MMsINC Database Search


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MMsINC code: MMs02890107

Type: Neutral
Formula: C₇H₇NO₄

SMILES:

Oc1cc(CO)c([N+](=O)[O-])cc1

InChI:

InChI=1/C7H7NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,9-10H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.892 kcal/mol

Physical Properties
Molecular Weight: 169.136 g/mol	logS: -1.58418	SlogP: 1.0591	Reactive groups: 0

Topological Properties
Globularity: 0.0282939	Sterimol/B1: 2.23154	Sterimol/B2: 2.51534	Sterimol/B3: 4.44482
Sterimol/B4: 4.57865	Sterimol/L: 8.94643

Surface and Volume Properties
Accessible surface: 328.734	Positive charged surface: 173.799	Negative charged surface: 154.935	Volume: 139.375
Hydrophobic surface: 153.428	Hydrophilic surface: 175.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.