MMsINC Database Search


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MMsINC code: MMs00752644

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O=C1CCCCC1C(O)c1ccccc1

InChI:

InChI=1/C13H16O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-3,6-7,11,13,15H,4-5,8-9H2/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4911 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.19325	SlogP: 2.5748	Reactive groups: 0

Topological Properties
Globularity: 0.139425	Sterimol/B1: 2.96988	Sterimol/B2: 3.34282	Sterimol/B3: 3.79678
Sterimol/B4: 4.91491	Sterimol/L: 12.1858

Surface and Volume Properties
Accessible surface: 406.732	Positive charged surface: 262.387	Negative charged surface: 144.345	Volume: 210.875
Hydrophobic surface: 337.553	Hydrophilic surface: 69.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.