MMsINC Database Search


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MMsINC code: MMs01232412

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C)c1ccc(cc1O)CC=C

InChI:

InChI=1/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2711 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.54492	SlogP: 2.12927	Reactive groups: 0

Topological Properties
Globularity: 0.0692006	Sterimol/B1: 2.83137	Sterimol/B2: 3.14315	Sterimol/B3: 3.31754
Sterimol/B4: 5.00337	Sterimol/L: 12.7033

Surface and Volume Properties
Accessible surface: 385.864	Positive charged surface: 266.837	Negative charged surface: 119.026	Volume: 172.375
Hydrophobic surface: 278.629	Hydrophilic surface: 107.235

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.