MMsINC Database Search


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MMsINC code: MMs01738766

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(cnc1)C(OCC)=O

InChI:

InChI=1/C8H9NO3/c1-2-12-8(11)6-3-7(10)5-9-4-6/h3-5,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3987 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.47373	SlogP: 0.9639	Reactive groups: 0

Topological Properties
Globularity: 0.0193488	Sterimol/B1: 2.39669	Sterimol/B2: 2.46128	Sterimol/B3: 3.27393
Sterimol/B4: 4.10223	Sterimol/L: 12.6067

Surface and Volume Properties
Accessible surface: 363.024	Positive charged surface: 262.41	Negative charged surface: 100.613	Volume: 155.875
Hydrophobic surface: 234.512	Hydrophilic surface: 128.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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.