MMsINC Database Search


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MMsINC code: MMs00006797

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O(C(=O)CCC)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2553 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -4.33327	SlogP: 3.5453	Reactive groups: 0

Topological Properties
Globularity: 0.0444797	Sterimol/B1: 2.59394	Sterimol/B2: 3.10814	Sterimol/B3: 4.5945
Sterimol/B4: 5.4144	Sterimol/L: 13.619

Surface and Volume Properties
Accessible surface: 449.281	Positive charged surface: 265.211	Negative charged surface: 175.726	Volume: 220.875
Hydrophobic surface: 398.258	Hydrophilic surface: 51.023

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.