MMsINC Database Search


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MMsINC code: MMs02378472

Type: Neutral
Formula: C₉H₇NO₄

SMILES:

O1C(CC1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H7NO4/c11-9-5-8(14-9)6-1-3-7(4-2-6)10(12)13/h1-4,8H,5H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7055 kcal/mol

Physical Properties
Molecular Weight: 193.158 g/mol	logS: -2.5876	SlogP: 1.6783	Reactive groups: 0

Topological Properties
Globularity: 0.0501216	Sterimol/B1: 2.44959	Sterimol/B2: 2.47468	Sterimol/B3: 3.30581
Sterimol/B4: 5.00989	Sterimol/L: 12.8248

Surface and Volume Properties
Accessible surface: 365.891	Positive charged surface: 118.801	Negative charged surface: 193.334	Volume: 162.125
Hydrophobic surface: 201.407	Hydrophilic surface: 164.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.