MMsINC Database Search


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MMsINC code: MMs02855144

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(NC(OC)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2565 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.30184	SlogP: 1.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0282538	Sterimol/B1: 2.56635	Sterimol/B2: 2.57479	Sterimol/B3: 3.94959
Sterimol/B4: 4.3794	Sterimol/L: 12.2315

Surface and Volume Properties
Accessible surface: 360.734	Positive charged surface: 244.575	Negative charged surface: 116.158	Volume: 154.625
Hydrophobic surface: 244.271	Hydrophilic surface: 116.463

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.