MMsINC Database Search


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MMsINC code: MMs00752645

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)=51.5379 kcal/mol

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

Topological Properties
Globularity: 0.12672	Sterimol/B1: 2.82246	Sterimol/B2: 3.52002	Sterimol/B3: 3.86591
Sterimol/B4: 4.83155	Sterimol/L: 12.1551

Surface and Volume Properties
Accessible surface: 408.988	Positive charged surface: 267.461	Negative charged surface: 141.527	Volume: 208.75
Hydrophobic surface: 355.495	Hydrophilic surface: 53.493

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.