MMsINC Database Search


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MMsINC code: MMs02215345

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7927 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -4.03317	SlogP: 2.94537	Reactive groups: 1

Topological Properties
Globularity: 0.0672599	Sterimol/B1: 2.69461	Sterimol/B2: 3.58188	Sterimol/B3: 4.54591
Sterimol/B4: 5.3959	Sterimol/L: 13.5322

Surface and Volume Properties
Accessible surface: 447.157	Positive charged surface: 275.929	Negative charged surface: 163.548	Volume: 220.125
Hydrophobic surface: 392.041	Hydrophilic surface: 55.116

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.