MMsINC Database Search


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MMsINC code: MMs03422953

Type: Neutral
Formula: C₉H₁₂O

SMILES:

O(CC)c1ccccc1C

InChI:

InChI=1/C9H12O/c1-3-10-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4637 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.92294	SlogP: 2.39372	Reactive groups: 0

Topological Properties
Globularity: 0.0382853	Sterimol/B1: 2.37692	Sterimol/B2: 2.50785	Sterimol/B3: 4.08913
Sterimol/B4: 4.66632	Sterimol/L: 11.0472

Surface and Volume Properties
Accessible surface: 348.648	Positive charged surface: 229.768	Negative charged surface: 118.879	Volume: 154.5
Hydrophobic surface: 323.919	Hydrophilic surface: 24.729

Pharmacophoric Properties
Hydrogen bond donors: 0	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.