MMsINC Database Search


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MMsINC code: MMs02841773

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

Oc1ccc2c(cccc2)c1C1CCCCC1=O

InChI:

InChI=1/C16H16O2/c17-14-8-4-3-7-13(14)16-12-6-2-1-5-11(12)9-10-15(16)18/h1-2,5-6,9-10,13,18H,3-4,7-8H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6759 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.09127	SlogP: 3.7721	Reactive groups: 0

Topological Properties
Globularity: 0.107937	Sterimol/B1: 3.31112	Sterimol/B2: 3.56935	Sterimol/B3: 3.8511
Sterimol/B4: 6.60612	Sterimol/L: 12.8721

Surface and Volume Properties
Accessible surface: 445.028	Positive charged surface: 263.035	Negative charged surface: 172.137	Volume: 238.625
Hydrophobic surface: 386.579	Hydrophilic surface: 58.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.