MMsINC Database Search


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MMsINC code: MMs02269380

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

O(C)c1c(N)c(ccc1O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.612 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.8003	SlogP: 0.7955	Reactive groups: 1

Topological Properties
Globularity: 0.0638433	Sterimol/B1: 2.12805	Sterimol/B2: 2.93397	Sterimol/B3: 3.09152
Sterimol/B4: 5.53143	Sterimol/L: 10.8048

Surface and Volume Properties
Accessible surface: 342.331	Positive charged surface: 243.156	Negative charged surface: 99.1742	Volume: 153.125
Hydrophobic surface: 184.891	Hydrophilic surface: 157.44

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.