MMsINC Database Search


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MMsINC code: MMs02262085

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

O(C)c1cc(C(=O)N)c(O)cc1

InChI:

InChI=1/C8H9NO3/c1-12-5-2-3-7(10)6(4-5)8(9)11/h2-4,10H,1H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5178 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.32543	SlogP: 0.4997	Reactive groups: 0

Topological Properties
Globularity: 0.0170015	Sterimol/B1: 2.34827	Sterimol/B2: 2.39978	Sterimol/B3: 2.93555
Sterimol/B4: 5.16578	Sterimol/L: 10.9783

Surface and Volume Properties
Accessible surface: 343.258	Positive charged surface: 233.98	Negative charged surface: 109.278	Volume: 152.125
Hydrophobic surface: 194.578	Hydrophilic surface: 148.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.