MMsINC Database Search


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MMsINC code: MMs00049015

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C13H18O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-14H,2,5-6,9-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2322 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.33027	SlogP: 3.3958	Reactive groups: 0

Topological Properties
Globularity: 0.140377	Sterimol/B1: 2.85619	Sterimol/B2: 3.48246	Sterimol/B3: 3.88903
Sterimol/B4: 4.83392	Sterimol/L: 12.1601

Surface and Volume Properties
Accessible surface: 410.196	Positive charged surface: 275.506	Negative charged surface: 134.691	Volume: 209.125
Hydrophobic surface: 374.121	Hydrophilic surface: 36.075

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

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.