MMsINC Database Search


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MMsINC code: MMs02306102

Type: Neutral
Formula: C₉H₉IN₂O₅

SMILES:

Ic1cc(cc([N+](=O)[O-])c1O)CC(N)C(O)=O

InChI:

InChI=1/C9H9IN2O5/c10-5-1-4(2-6(11)9(14)15)3-7(8(5)13)12(16)17/h1,3,6,13H,2,11H2,(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5862 kcal/mol

Physical Properties
Molecular Weight: 352.084 g/mol	logS: -2.52691	SlogP: 0.85937	Reactive groups: 0

Topological Properties
Globularity: 0.0640586	Sterimol/B1: 2.4309	Sterimol/B2: 3.6381	Sterimol/B3: 3.94168
Sterimol/B4: 6.80233	Sterimol/L: 12.7254

Surface and Volume Properties
Accessible surface: 444.901	Positive charged surface: 181.524	Negative charged surface: 263.377	Volume: 218.875
Hydrophobic surface: 196.408	Hydrophilic surface: 248.493

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.