MMsINC Database Search


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MMsINC code: MMs02242745

Type: Neutral
Formula: C₁₀H₁₄

SMILES:

c1ccccc1C(CC)C

InChI:

InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1439 kcal/mol

Physical Properties
Molecular Weight: 134.222 g/mol	logS: -3.40446	SlogP: 3.2001	Reactive groups: 0

Topological Properties
Globularity: 0.172061	Sterimol/B1: 2.53665	Sterimol/B2: 3.56102	Sterimol/B3: 3.93024
Sterimol/B4: 4.66313	Sterimol/L: 11.0163

Surface and Volume Properties
Accessible surface: 350.545	Positive charged surface: 221.282	Negative charged surface: 129.263	Volume: 161.375
Hydrophobic surface: 309.14	Hydrophilic surface: 41.405

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