MMsINC Database Search


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MMsINC code: MMs02310759

Type: Neutral
Formula: C₉H₁₃N

SMILES:

n1ccccc1C(CC)C

InChI:

InChI=1/C9H13N/c1-3-8(2)9-6-4-5-7-10-9/h4-8H,3H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1434 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.35889	SlogP: 2.5951	Reactive groups: 0

Topological Properties
Globularity: 0.125799	Sterimol/B1: 2.62518	Sterimol/B2: 2.96552	Sterimol/B3: 3.57052
Sterimol/B4: 4.13237	Sterimol/L: 10.9758

Surface and Volume Properties
Accessible surface: 341.204	Positive charged surface: 238.717	Negative charged surface: 102.487	Volume: 156.25
Hydrophobic surface: 291.011	Hydrophilic surface: 50.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.