MMsINC Database Search


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MMsINC code: MMs02821637

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O(C(C)C)c1ccccc1OC

InChI:

InChI=1/C10H14O2/c1-8(2)12-10-7-5-4-6-9(10)11-3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.375 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -2.14006	SlogP: 2.4824	Reactive groups: 0

Topological Properties
Globularity: 0.0857427	Sterimol/B1: 2.22242	Sterimol/B2: 4.25297	Sterimol/B3: 4.57408
Sterimol/B4: 4.98604	Sterimol/L: 10.6786

Surface and Volume Properties
Accessible surface: 384.629	Positive charged surface: 273.283	Negative charged surface: 111.347	Volume: 177.25
Hydrophobic surface: 329.206	Hydrophilic surface: 55.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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.