MMsINC Database Search


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MMsINC code: MMs02216661

Type: Neutral
Formula: C₈H₁₀O₂

SMILES:

o1cccc1C(O)CC=C

InChI:

InChI=1/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h2-3,5-7,9H,1,4H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5271 kcal/mol

Physical Properties
Molecular Weight: 138.166 g/mol	logS: -1.59907	SlogP: 1.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0860627	Sterimol/B1: 2.32805	Sterimol/B2: 2.93646	Sterimol/B3: 3.83292
Sterimol/B4: 3.84805	Sterimol/L: 11.7443

Surface and Volume Properties
Accessible surface: 343.929	Positive charged surface: 185.732	Negative charged surface: 158.197	Volume: 144.625
Hydrophobic surface: 245.364	Hydrophilic surface: 98.565

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.