MMsINC Database Search


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MMsINC code: MMs03214336

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

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

InChI:

InChI=1/C9H9NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h2-6,9,11H,1H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2169 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -2.44236	SlogP: 1.9097	Reactive groups: 0

Topological Properties
Globularity: 0.0859568	Sterimol/B1: 2.41668	Sterimol/B2: 3.36982	Sterimol/B3: 4.1039
Sterimol/B4: 4.22036	Sterimol/L: 12.0441

Surface and Volume Properties
Accessible surface: 360.902	Positive charged surface: 158.205	Negative charged surface: 202.697	Volume: 164
Hydrophobic surface: 197.896	Hydrophilic surface: 163.006

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.