MMsINC Database Search


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MMsINC code: MMs01533323

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

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

InChI:

InChI=1/C8H9NO3/c1-12-5-2-3-6(8(9)11)7(10)4-5/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)=46.4711 kcal/mol

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

Topological Properties
Globularity: 0.0158003	Sterimol/B1: 2.3417	Sterimol/B2: 2.40568	Sterimol/B3: 3.08368
Sterimol/B4: 4.62907	Sterimol/L: 11.6436

Surface and Volume Properties
Accessible surface: 345.626	Positive charged surface: 236.942	Negative charged surface: 108.684	Volume: 152.125
Hydrophobic surface: 195.014	Hydrophilic surface: 150.612

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.