MMsINC Database Search


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MMsINC code: MMs02113453

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(C(=O)C)C)c1ccc(cc1)C

InChI:

InChI=1/C11H14O2/c1-8-4-6-11(7-5-8)13-10(3)9(2)12/h4-7,10H,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4821 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.5751	SlogP: 2.35132	Reactive groups: 0

Topological Properties
Globularity: 0.0752177	Sterimol/B1: 2.77396	Sterimol/B2: 3.03997	Sterimol/B3: 3.96652
Sterimol/B4: 4.669	Sterimol/L: 13.033

Surface and Volume Properties
Accessible surface: 404.239	Positive charged surface: 239.43	Negative charged surface: 164.81	Volume: 188.375
Hydrophobic surface: 339.917	Hydrophilic surface: 64.322

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.