MMsINC Database Search


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MMsINC code: MMs02220397

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

OC(\C=C\c1ccccc1)CO

InChI:

InChI=1/C10H12O2/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-7,10-12H,8H2/b7-6+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8843 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.45918	SlogP: 1.053	Reactive groups: 0

Topological Properties
Globularity: 0.0342716	Sterimol/B1: 2.69923	Sterimol/B2: 3.30977	Sterimol/B3: 3.49126
Sterimol/B4: 4.26304	Sterimol/L: 13.1018

Surface and Volume Properties
Accessible surface: 383.721	Positive charged surface: 231.492	Negative charged surface: 152.228	Volume: 172.5
Hydrophobic surface: 281.061	Hydrophilic surface: 102.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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.