MMsINC Database Search


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MMsINC code: MMs02348300

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O(C)c1ccccc1CCCO

InChI:

InChI=1/C10H14O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7,11H,4,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6297 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.46952	SlogP: 1.62007	Reactive groups: 0

Topological Properties
Globularity: 0.0775618	Sterimol/B1: 2.45957	Sterimol/B2: 2.86525	Sterimol/B3: 3.01305
Sterimol/B4: 7.43209	Sterimol/L: 11.8626

Surface and Volume Properties
Accessible surface: 389.308	Positive charged surface: 288.664	Negative charged surface: 100.644	Volume: 178
Hydrophobic surface: 332.712	Hydrophilic surface: 56.596

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.