MMsINC Database Search


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MMsINC code: MMs02878368

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O1CC1COc1ccc(cc1)CC

InChI:

InChI=1/C11H14O2/c1-2-9-3-5-10(6-4-9)12-7-11-8-13-11/h3-6,11H,2,7-8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9341 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.71588	SlogP: 2.02657	Reactive groups: 1

Topological Properties
Globularity: 0.0380831	Sterimol/B1: 2.30701	Sterimol/B2: 2.918	Sterimol/B3: 3.48184
Sterimol/B4: 4.73548	Sterimol/L: 14.5439

Surface and Volume Properties
Accessible surface: 419.546	Positive charged surface: 249.506	Negative charged surface: 170.041	Volume: 185.875
Hydrophobic surface: 360.527	Hydrophilic surface: 59.019

Pharmacophoric Properties
Hydrogen bond donors: 0	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.