MMsINC Database Search


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MMsINC code: MMs00010800

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

Oc1ccc(cc1)C(=O)CCCC

InChI:

InChI=1/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4073 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.56741	SlogP: 2.7651	Reactive groups: 0

Topological Properties
Globularity: 0.0221204	Sterimol/B1: 2.39042	Sterimol/B2: 2.46222	Sterimol/B3: 3.84413
Sterimol/B4: 3.90997	Sterimol/L: 14.3442

Surface and Volume Properties
Accessible surface: 403.739	Positive charged surface: 265.152	Negative charged surface: 138.587	Volume: 187
Hydrophobic surface: 298.196	Hydrophilic surface: 105.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.