MMsINC Database Search


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MMsINC code: MMs00007941

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

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

InChI:

InChI=1/C11H14O2/c1-3-11(12)13-9(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)=25.7397 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.30295	SlogP: 2.7963	Reactive groups: 1

Topological Properties
Globularity: 0.110213	Sterimol/B1: 2.67726	Sterimol/B2: 3.41146	Sterimol/B3: 4.19467
Sterimol/B4: 4.52495	Sterimol/L: 13.2133

Surface and Volume Properties
Accessible surface: 412.066	Positive charged surface: 257.475	Negative charged surface: 154.591	Volume: 191.875
Hydrophobic surface: 343.764	Hydrophilic surface: 68.302

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.