MMsINC Database Search


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MMsINC code: MMs02331203

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

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

InChI:

InChI=1/C8H9NO3/c1-2-12-8(10)7-4-3-5-9(11)6-7/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9813 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.16897	SlogP: 0.4967	Reactive groups: 0

Topological Properties
Globularity: 0.0178495	Sterimol/B1: 2.3752	Sterimol/B2: 2.37615	Sterimol/B3: 3.95076
Sterimol/B4: 4.50112	Sterimol/L: 12.3134

Surface and Volume Properties
Accessible surface: 365.316	Positive charged surface: 197.865	Negative charged surface: 167.451	Volume: 157.25
Hydrophobic surface: 260.907	Hydrophilic surface: 104.409

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.