MMsINC Database Search


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MMsINC code: MMs00023970

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)CCc1cccnc1)C

InChI:

InChI=1/C9H11NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h2-3,6-7H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3247 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -0.45186	SlogP: 1.18717	Reactive groups: 1

Topological Properties
Globularity: 0.0552755	Sterimol/B1: 2.31935	Sterimol/B2: 3.32145	Sterimol/B3: 3.339
Sterimol/B4: 3.88775	Sterimol/L: 13.4228

Surface and Volume Properties
Accessible surface: 374.052	Positive charged surface: 280.17	Negative charged surface: 93.882	Volume: 165.375
Hydrophobic surface: 314.046	Hydrophilic surface: 60.006

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.