MMsINC Database Search


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MMsINC code: MMs02315207

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

OC(C1CCC=CC1)c1ccccc1

InChI:

InChI=1/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-5,7-8,12-14H,6,9-10H2/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0788 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.16595	SlogP: 3.1718	Reactive groups: 0

Topological Properties
Globularity: 0.143759	Sterimol/B1: 2.37205	Sterimol/B2: 3.74105	Sterimol/B3: 4.20702
Sterimol/B4: 4.61415	Sterimol/L: 12.2169

Surface and Volume Properties
Accessible surface: 402.525	Positive charged surface: 251.207	Negative charged surface: 151.317	Volume: 203.75
Hydrophobic surface: 338.017	Hydrophilic surface: 64.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.