MMsINC Database Search


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MMsINC code: MMs02440000

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

OC1C=C(CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4468 kcal/mol

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

Topological Properties
Globularity: 0.105165	Sterimol/B1: 2.86746	Sterimol/B2: 3.2104	Sterimol/B3: 3.37218
Sterimol/B4: 3.79365	Sterimol/L: 11.6248

Surface and Volume Properties
Accessible surface: 376.378	Positive charged surface: 238.615	Negative charged surface: 137.763	Volume: 172.625
Hydrophobic surface: 313.58	Hydrophilic surface: 62.798

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.