MMsINC Database Search


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MMsINC code: MMs00022252

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(C)c1cc(ccc1O)C=C

InChI:

InChI=1/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4458 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -2.17	SlogP: 2.0438	Reactive groups: 0

Topological Properties
Globularity: 0.0191292	Sterimol/B1: 2.22215	Sterimol/B2: 2.34733	Sterimol/B3: 2.40001
Sterimol/B4: 6.13829	Sterimol/L: 11.0803

Surface and Volume Properties
Accessible surface: 354.56	Positive charged surface: 227.603	Negative charged surface: 126.958	Volume: 155
Hydrophobic surface: 259.119	Hydrophilic surface: 95.441

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.