MMsINC Database Search


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MMsINC code: MMs00009816

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(CCCC)c1ccc(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0564 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.48557	SlogP: 2.678	Reactive groups: 1

Topological Properties
Globularity: 0.0187705	Sterimol/B1: 2.37536	Sterimol/B2: 2.37572	Sterimol/B3: 3.67152
Sterimol/B4: 4.09227	Sterimol/L: 14.686

Surface and Volume Properties
Accessible surface: 415.549	Positive charged surface: 278.548	Negative charged surface: 137.002	Volume: 190.375
Hydrophobic surface: 324.393	Hydrophilic surface: 91.156

Pharmacophoric Properties
Hydrogen bond donors: 0	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.