MMsINC Database Search


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MMsINC code: MMs02223111

Type: Neutral
Formula: C₇H₇NO₄

SMILES:

Oc1cc(cc(O)c1[N+](=O)[O-])C

InChI:

InChI=1/C7H7NO4/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,9-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2688 kcal/mol

Physical Properties
Molecular Weight: 169.136 g/mol	logS: -1.92513	SlogP: 1.31442	Reactive groups: 0

Topological Properties
Globularity: 0.0567945	Sterimol/B1: 2.66212	Sterimol/B2: 3.06609	Sterimol/B3: 4.1564
Sterimol/B4: 4.1569	Sterimol/L: 10.1784

Surface and Volume Properties
Accessible surface: 338.201	Positive charged surface: 164.383	Negative charged surface: 173.818	Volume: 142.75
Hydrophobic surface: 167.157	Hydrophilic surface: 171.044

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.