MMsINC Database Search


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MMsINC code: MMs01739172

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O(C)c1cc(ccc1O)CCC

InChI:

InChI=1/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0839 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -2.57767	SlogP: 2.35327	Reactive groups: 0

Topological Properties
Globularity: 0.0629183	Sterimol/B1: 2.43214	Sterimol/B2: 3.01344	Sterimol/B3: 4.02711
Sterimol/B4: 5.26652	Sterimol/L: 11.4236

Surface and Volume Properties
Accessible surface: 387.894	Positive charged surface: 282.771	Negative charged surface: 105.123	Volume: 174.375
Hydrophobic surface: 307.177	Hydrophilic surface: 80.717

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.