MMsINC Database Search


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MMsINC code: MMs00465615

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC1CCCCC1c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H18O/c17-16-8-4-3-7-15(16)14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-17H,3-4,7-8H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7972 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -4.23918	SlogP: 3.8583	Reactive groups: 0

Topological Properties
Globularity: 0.0915852	Sterimol/B1: 3.60646	Sterimol/B2: 3.6705	Sterimol/B3: 3.96523
Sterimol/B4: 4.30504	Sterimol/L: 14.316

Surface and Volume Properties
Accessible surface: 458.057	Positive charged surface: 299.791	Negative charged surface: 147.194	Volume: 241.125
Hydrophobic surface: 428.314	Hydrophilic surface: 29.743

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.