MMsINC Database Search


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MMsINC code: MMs02845785

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C)c1ccc(cc1)C(O)C=C

InChI:

InChI=1/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h3-7,10-11H,1H2,2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8855 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.70251	SlogP: 2.0101	Reactive groups: 0

Topological Properties
Globularity: 0.0802676	Sterimol/B1: 2.99317	Sterimol/B2: 3.37417	Sterimol/B3: 3.57026
Sterimol/B4: 4.35566	Sterimol/L: 12.6136

Surface and Volume Properties
Accessible surface: 378.975	Positive charged surface: 240.285	Negative charged surface: 138.689	Volume: 172.375
Hydrophobic surface: 280.862	Hydrophilic surface: 98.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.