MMsINC Database Search


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MMsINC code: MMs01251597

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O(CCC)c1ccc2c(cccc2)c1C=O

InChI:

InChI=1/C14H14O2/c1-2-9-16-14-8-7-11-5-3-4-6-12(11)13(14)10-15/h3-8,10H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6695 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.84823	SlogP: 3.4411	Reactive groups: 1

Topological Properties
Globularity: 0.0134727	Sterimol/B1: 2.37688	Sterimol/B2: 2.37699	Sterimol/B3: 3.9224
Sterimol/B4: 5.12639	Sterimol/L: 14.6661

Surface and Volume Properties
Accessible surface: 442.825	Positive charged surface: 276.829	Negative charged surface: 154.897	Volume: 220.75
Hydrophobic surface: 364.934	Hydrophilic surface: 77.891

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.