MMsINC Database Search


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MMsINC code: MMs02444342

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

OC/1CCCC\C\1=C\C=C/c1ccccc1

InChI:

InChI=1/C15H18O/c16-15-12-5-4-10-14(15)11-6-9-13-7-2-1-3-8-13/h1-3,6-9,11,15-16H,4-5,10,12H2/b9-6-,14-11-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6604 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -3.75355	SlogP: 3.5611	Reactive groups: 0

Topological Properties
Globularity: 0.087596	Sterimol/B1: 2.96631	Sterimol/B2: 2.99166	Sterimol/B3: 3.56079
Sterimol/B4: 5.57014	Sterimol/L: 13.0409

Surface and Volume Properties
Accessible surface: 453.048	Positive charged surface: 309.708	Negative charged surface: 143.34	Volume: 234.25
Hydrophobic surface: 419.377	Hydrophilic surface: 33.671

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.