MMsINC Database Search


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MMsINC code: MMs00702231

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O(CCC)c1ccc2c(cccc2)c1CO

InChI:

InChI=1/C14H16O2/c1-2-9-16-14-8-7-11-5-3-4-6-12(11)13(14)10-15/h3-8,15H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0104 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.61314	SlogP: 3.3873	Reactive groups: 0

Topological Properties
Globularity: 0.0243935	Sterimol/B1: 2.49106	Sterimol/B2: 2.85591	Sterimol/B3: 4.06449
Sterimol/B4: 5.61467	Sterimol/L: 14.6181

Surface and Volume Properties
Accessible surface: 457.282	Positive charged surface: 297.439	Negative charged surface: 149.307	Volume: 222.125
Hydrophobic surface: 374.054	Hydrophilic surface: 83.228

Pharmacophoric Properties
Hydrogen bond donors: 1	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.