MMsINC Database Search


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MMsINC code: MMs03207830

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(\C=C\C)c1ccccc1CO

InChI:

InChI=1/C10H12O2/c1-2-7-12-10-6-4-3-5-9(10)8-11/h2-7,11H,8H2,1H3/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6914 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.39468	SlogP: 2.3577	Reactive groups: 0

Topological Properties
Globularity: 0.0172948	Sterimol/B1: 2.38155	Sterimol/B2: 2.4784	Sterimol/B3: 4.32714
Sterimol/B4: 5.06353	Sterimol/L: 11.8683

Surface and Volume Properties
Accessible surface: 383.196	Positive charged surface: 239.717	Negative charged surface: 143.479	Volume: 171.875
Hydrophobic surface: 311.047	Hydrophilic surface: 72.149

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