MMsINC Database Search


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MMsINC code: MMs02431369

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

OC1CCC=C1c1ccccc1

InChI:

InChI=1/C11H12O/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-7,11-12H,4,8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3008 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -1.90384	SlogP: 2.2247	Reactive groups: 0

Topological Properties
Globularity: 0.103805	Sterimol/B1: 3.09703	Sterimol/B2: 3.13398	Sterimol/B3: 3.59624
Sterimol/B4: 3.87082	Sterimol/L: 11.4062

Surface and Volume Properties
Accessible surface: 372.328	Positive charged surface: 237.705	Negative charged surface: 134.623	Volume: 172.25
Hydrophobic surface: 317.596	Hydrophilic surface: 54.732

Pharmacophoric Properties
Hydrogen bond donors: 1	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.