MMsINC Database Search


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MMsINC code: MMs03524912

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1c(C=O)c(cnc1C)C

InChI:

InChI=1/C8H9NO2/c1-5-3-9-6(2)8(11)7(5)4-10/h3-4,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -0.24476	SlogP: 1.21654	Reactive groups: 1

Topological Properties
Globularity: 0.0379743	Sterimol/B1: 2.41283	Sterimol/B2: 2.50415	Sterimol/B3: 3.51675
Sterimol/B4: 5.38354	Sterimol/L: 9.68366

Surface and Volume Properties
Accessible surface: 329.222	Positive charged surface: 230.24	Negative charged surface: 98.9814	Volume: 146.875
Hydrophobic surface: 228.574	Hydrophilic surface: 100.648

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.