MMsINC Database Search


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MMsINC code: MMs02242702

Type: Neutral
Formula: C₉H₁₁N

SMILES:

n1cc(ccc1C=C)CC

InChI:

InChI=1/C9H11N/c1-3-8-5-6-9(4-2)10-7-8/h4-7H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9977 kcal/mol

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.42514	SlogP: 2.28697	Reactive groups: 0

Topological Properties
Globularity: 0.0559452	Sterimol/B1: 2.08307	Sterimol/B2: 3.28634	Sterimol/B3: 3.44415
Sterimol/B4: 4.10705	Sterimol/L: 12.1735

Surface and Volume Properties
Accessible surface: 348.554	Positive charged surface: 218.77	Negative charged surface: 129.784	Volume: 152.625
Hydrophobic surface: 270.449	Hydrophilic surface: 78.105

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.