MMsINC Database Search


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MMsINC code: MMs00007327

Type: Neutral
Formula: C₈H₁₀O₂

SMILES:

OC(CO)c1ccccc1

InChI:

InChI=1/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1124 kcal/mol

Physical Properties
Molecular Weight: 138.166 g/mol	logS: -0.95336	SlogP: 0.8078	Reactive groups: 0

Topological Properties
Globularity: 0.111281	Sterimol/B1: 2.47345	Sterimol/B2: 3.58635	Sterimol/B3: 3.59185
Sterimol/B4: 3.7702	Sterimol/L: 10.7832

Surface and Volume Properties
Accessible surface: 328.555	Positive charged surface: 199.57	Negative charged surface: 128.986	Volume: 140.5
Hydrophobic surface: 233.801	Hydrophilic surface: 94.754

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.