MMsINC Database Search


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MMsINC code: MMs02318181

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(Cc1ccccc1)C(=O)CCCCC

InChI:

InChI=1/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8127 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.5214	SlogP: 3.5765	Reactive groups: 1

Topological Properties
Globularity: 0.0478389	Sterimol/B1: 2.31394	Sterimol/B2: 3.61947	Sterimol/B3: 3.62505
Sterimol/B4: 4.24245	Sterimol/L: 17.0961

Surface and Volume Properties
Accessible surface: 480.54	Positive charged surface: 326.113	Negative charged surface: 154.427	Volume: 226.875
Hydrophobic surface: 413.881	Hydrophilic surface: 66.659

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.