MMsINC Database Search


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MMsINC code: MMs02380100

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

O=C1CCCCC1CCc1ccccc1

InChI:

InChI=1/C14H18O/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6615 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -2.97248	SlogP: 3.37847	Reactive groups: 0

Topological Properties
Globularity: 0.0722054	Sterimol/B1: 2.81317	Sterimol/B2: 3.67844	Sterimol/B3: 3.70052
Sterimol/B4: 3.75704	Sterimol/L: 14.2268

Surface and Volume Properties
Accessible surface: 437.206	Positive charged surface: 288.918	Negative charged surface: 148.288	Volume: 219.25
Hydrophobic surface: 413.152	Hydrophilic surface: 24.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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.