MMsINC Database Search


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MMsINC code: MMs03484512

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

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

InChI:

InChI=1/C11H14O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h4-8,13H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5709 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.34344	SlogP: 2.0303	Reactive groups: 0

Topological Properties
Globularity: 0.101875	Sterimol/B1: 2.65915	Sterimol/B2: 3.78031	Sterimol/B3: 4.02061
Sterimol/B4: 4.13867	Sterimol/L: 12.4356

Surface and Volume Properties
Accessible surface: 378.535	Positive charged surface: 228.706	Negative charged surface: 149.829	Volume: 186
Hydrophobic surface: 287.639	Hydrophilic surface: 90.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.