MMsINC Database Search


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MMsINC code: MMs00015437

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C)c1cc(ccc1O)C(C)=C

InChI:

InChI=1/C10H12O2/c1-7(2)8-4-5-9(11)10(6-8)12-3/h4-6,11H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9489 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.5004	SlogP: 2.4339	Reactive groups: 0

Topological Properties
Globularity: 0.116457	Sterimol/B1: 2.43698	Sterimol/B2: 4.08388	Sterimol/B3: 4.37034
Sterimol/B4: 4.80404	Sterimol/L: 10.4661

Surface and Volume Properties
Accessible surface: 376.364	Positive charged surface: 254.339	Negative charged surface: 122.025	Volume: 172.25
Hydrophobic surface: 284.636	Hydrophilic surface: 91.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.