MMsINC Database Search


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MMsINC code: MMs02543724

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(CCCC)c1cc(ccc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.815 kcal/mol

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

Topological Properties
Globularity: 0.019449	Sterimol/B1: 2.37559	Sterimol/B2: 2.37713	Sterimol/B3: 3.52373
Sterimol/B4: 4.67688	Sterimol/L: 14.9046

Surface and Volume Properties
Accessible surface: 416.451	Positive charged surface: 279.998	Negative charged surface: 136.454	Volume: 190.625
Hydrophobic surface: 323.478	Hydrophilic surface: 92.973

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.