MMsINC Database Search


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MMsINC code: MMs02183182

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

OC(C1(CCCC=C1)C)c1ccccc1

InChI:

InChI=1/C14H18O/c1-14(10-6-3-7-11-14)13(15)12-8-4-2-5-9-12/h2,4-6,8-10,13,15H,3,7,11H2,1H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1587 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -2.68117	SlogP: 3.5619	Reactive groups: 0

Topological Properties
Globularity: 0.141216	Sterimol/B1: 2.24378	Sterimol/B2: 2.55014	Sterimol/B3: 4.59128
Sterimol/B4: 5.50743	Sterimol/L: 12.2099

Surface and Volume Properties
Accessible surface: 411.254	Positive charged surface: 260.815	Negative charged surface: 150.439	Volume: 219.625
Hydrophobic surface: 344.789	Hydrophilic surface: 66.465

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.