MMsINC Database Search


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MMsINC code: MMs01221841

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)C(C)c1ccccc1)CC

InChI:

InChI=1/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6004 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.35706	SlogP: 2.3532	Reactive groups: 0

Topological Properties
Globularity: 0.124483	Sterimol/B1: 2.93171	Sterimol/B2: 3.20194	Sterimol/B3: 3.71024
Sterimol/B4: 4.38998	Sterimol/L: 13.2745

Surface and Volume Properties
Accessible surface: 409.344	Positive charged surface: 264.346	Negative charged surface: 144.998	Volume: 189
Hydrophobic surface: 338.528	Hydrophilic surface: 70.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.