MMsINC Database Search


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MMsINC code: MMs00050438

Type: Neutral
Formula: C₉H₇NO₃

SMILES:

O(C(=O)c1ccc[n+]([O-])c1)CC#C

InChI:

InChI=1/C9H7NO3/c1-2-6-13-9(11)8-4-3-5-10(12)7-8/h1,3-5,7H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6631 kcal/mol

Physical Properties
Molecular Weight: 177.159 g/mol	logS: -1.76041	SlogP: 0.110008	Reactive groups: 0

Topological Properties
Globularity: 0.00903565	Sterimol/B1: 2.3741	Sterimol/B2: 2.37601	Sterimol/B3: 3.54931
Sterimol/B4: 5.04617	Sterimol/L: 12.7878

Surface and Volume Properties
Accessible surface: 387.11	Positive charged surface: 156.342	Negative charged surface: 230.769	Volume: 165.5
Hydrophobic surface: 273.432	Hydrophilic surface: 113.678

Pharmacophoric Properties
Hydrogen bond donors: 0	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.