MMsINC Database Search


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MMsINC code: MMs02350341

Type: Neutral
Formula: C₈H₇NO₅

SMILES:

O(C)c1cc([N+](=O)[O-])c(cc1O)C=O

InChI:

InChI=1/C8H7NO5/c1-14-8-3-6(9(12)13)5(4-10)2-7(8)11/h2-4,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6503 kcal/mol

Physical Properties
Molecular Weight: 197.146 g/mol	logS: -1.86965	SlogP: 1.1215	Reactive groups: 1

Topological Properties
Globularity: 0.0265976	Sterimol/B1: 2.3385	Sterimol/B2: 2.55468	Sterimol/B3: 4.28149
Sterimol/B4: 5.29638	Sterimol/L: 11.2911

Surface and Volume Properties
Accessible surface: 366.053	Positive charged surface: 208.014	Negative charged surface: 158.039	Volume: 160.75
Hydrophobic surface: 173.367	Hydrophilic surface: 192.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.