MMsINC Database Search


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MMsINC code: MMs02844184

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

OC1(CCC=C1)c1ccccc1

InChI:

InChI=1/C11H12O/c12-11(8-4-5-9-11)10-6-2-1-3-7-10/h1-4,6-8,12H,5,9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8505 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -1.89425	SlogP: 2.5357	Reactive groups: 0

Topological Properties
Globularity: 0.153265	Sterimol/B1: 3.24241	Sterimol/B2: 3.50275	Sterimol/B3: 3.81297
Sterimol/B4: 4.31234	Sterimol/L: 10.9482

Surface and Volume Properties
Accessible surface: 361.205	Positive charged surface: 219.638	Negative charged surface: 141.567	Volume: 172
Hydrophobic surface: 299.906	Hydrophilic surface: 61.299

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.