MMsINC Database Search


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MMsINC code: MMs00023854

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(ccc1N)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4069 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.12554	SlogP: 0.761	Reactive groups: 0

Topological Properties
Globularity: 0.012494	Sterimol/B1: 2.34379	Sterimol/B2: 2.40352	Sterimol/B3: 3.75763
Sterimol/B4: 3.90408	Sterimol/L: 11.8687

Surface and Volume Properties
Accessible surface: 356.52	Positive charged surface: 252.43	Negative charged surface: 104.09	Volume: 154.375
Hydrophobic surface: 212.708	Hydrophilic surface: 143.812

Pharmacophoric Properties
Hydrogen bond donors: 2	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.