MMsINC Database Search


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MMsINC code: MMs00458268

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

OCCCCc1ccncc1

InChI:

InChI=1/C9H13NO/c11-8-2-1-3-9-4-6-10-7-5-9/h4-7,11H,1-3,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4359 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -0.67622	SlogP: 1.39657	Reactive groups: 0

Topological Properties
Globularity: 0.0847335	Sterimol/B1: 2.43094	Sterimol/B2: 2.834	Sterimol/B3: 2.99075
Sterimol/B4: 4.81366	Sterimol/L: 12.5766

Surface and Volume Properties
Accessible surface: 374.291	Positive charged surface: 292.321	Negative charged surface: 81.9706	Volume: 164.125
Hydrophobic surface: 304.502	Hydrophilic surface: 69.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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.