MMsINC Database Search


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MMsINC code: MMs02262557

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1ccc(O)cc1C(=O)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5807 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.80711	SlogP: 0.4574	Reactive groups: 0

Topological Properties
Globularity: 0.0194224	Sterimol/B1: 2.30706	Sterimol/B2: 2.43292	Sterimol/B3: 3.855
Sterimol/B4: 4.77458	Sterimol/L: 11.035

Surface and Volume Properties
Accessible surface: 357.25	Positive charged surface: 245.308	Negative charged surface: 111.942	Volume: 153.625
Hydrophobic surface: 216.856	Hydrophilic surface: 140.394

Pharmacophoric Properties
Hydrogen bond donors: 3	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.