MMsINC Database Search


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MMsINC code: MMs02236789

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(Cc1nc(ccc1)C)C(=O)C

InChI:

InChI=1/C9H11NO2/c1-7-4-3-5-9(10-7)6-12-8(2)11/h3-5H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1947 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -0.98214	SlogP: 1.71952	Reactive groups: 0

Topological Properties
Globularity: 0.0211466	Sterimol/B1: 2.51203	Sterimol/B2: 2.51381	Sterimol/B3: 2.54463
Sterimol/B4: 5.44536	Sterimol/L: 13.0094

Surface and Volume Properties
Accessible surface: 386.122	Positive charged surface: 243.738	Negative charged surface: 142.384	Volume: 169.625
Hydrophobic surface: 326.036	Hydrophilic surface: 60.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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.