MMsINC Database Search


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MMsINC code: MMs02808523

Type: Neutral
Formula: C₈H₉NO₄

SMILES:

OC(CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H9NO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4,8,10-11H,5H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9749 kcal/mol

Physical Properties
Molecular Weight: 183.163 g/mol	logS: -1.74359	SlogP: 0.716	Reactive groups: 0

Topological Properties
Globularity: 0.0777154	Sterimol/B1: 2.43193	Sterimol/B2: 2.76678	Sterimol/B3: 3.14215
Sterimol/B4: 4.85579	Sterimol/L: 12.1241

Surface and Volume Properties
Accessible surface: 362.737	Positive charged surface: 183.328	Negative charged surface: 179.409	Volume: 157.5
Hydrophobic surface: 184.697	Hydrophilic surface: 178.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.