MMsINC Database Search


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MMsINC code: MMs03200888

Type: Neutral
Formula: C₉H₇NO₃

SMILES:

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

InChI:

InChI=1/C9H7NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h1,3-6,9,11H/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8791 kcal/mol

Physical Properties
Molecular Weight: 177.159 g/mol	logS: -2.86478	SlogP: 1.35691	Reactive groups: 0

Topological Properties
Globularity: 0.133363	Sterimol/B1: 2.38703	Sterimol/B2: 3.63918	Sterimol/B3: 3.78665
Sterimol/B4: 4.93614	Sterimol/L: 11.5616

Surface and Volume Properties
Accessible surface: 367.919	Positive charged surface: 133.773	Negative charged surface: 234.146	Volume: 161.5
Hydrophobic surface: 229.375	Hydrophilic surface: 138.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.