MMsINC Database Search


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MMsINC code: MMs02356303

Type: Neutral
Formula: C₉H₁₃N

SMILES:

n1cc(ccc1C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8718 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.00414	SlogP: 2.51342	Reactive groups: 0

Topological Properties
Globularity: 0.104968	Sterimol/B1: 3.13561	Sterimol/B2: 3.25576	Sterimol/B3: 3.36013
Sterimol/B4: 3.5401	Sterimol/L: 10.8475

Surface and Volume Properties
Accessible surface: 348.888	Positive charged surface: 244.913	Negative charged surface: 103.975	Volume: 156.875
Hydrophobic surface: 299.961	Hydrophilic surface: 48.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.