MMsINC Database Search


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MMsINC code: MMs02675040

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

OC1(CCCCC1)c1ccccc1CO

InChI:

InChI=1/C13H18O2/c14-10-11-6-2-3-7-12(11)13(15)8-4-1-5-9-13/h2-3,6-7,14-15H,1,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1636 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.39806	SlogP: 2.9085	Reactive groups: 0

Topological Properties
Globularity: 0.138531	Sterimol/B1: 2.97505	Sterimol/B2: 3.45567	Sterimol/B3: 3.87883
Sterimol/B4: 6.21656	Sterimol/L: 11.8594

Surface and Volume Properties
Accessible surface: 407.832	Positive charged surface: 289.087	Negative charged surface: 118.745	Volume: 213.375
Hydrophobic surface: 329.266	Hydrophilic surface: 78.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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.