MMsINC Database Search


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MMsINC code: MMs01771876

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(Cc1ccc(cc1C)C)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5713 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.72181	SlogP: 2.63294	Reactive groups: 0

Topological Properties
Globularity: 0.0260513	Sterimol/B1: 2.5122	Sterimol/B2: 2.51339	Sterimol/B3: 2.87421
Sterimol/B4: 5.87968	Sterimol/L: 12.9332

Surface and Volume Properties
Accessible surface: 408.554	Positive charged surface: 245.424	Negative charged surface: 163.13	Volume: 189.625
Hydrophobic surface: 360.768	Hydrophilic surface: 47.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.