MMsINC Database Search


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MMsINC code: MMs02209093

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

OC(=O)\C=C(/C)\c1ccc(cc1)CCCCCC

InChI:

InChI=1/C16H22O2/c1-3-4-5-6-7-14-8-10-15(11-9-14)13(2)12-16(17)18/h8-12H,3-7H2,1-2H3,(H,17,18)/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8913 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -5.24052	SlogP: 4.29727	Reactive groups: 0

Topological Properties
Globularity: 0.0477021	Sterimol/B1: 2.78759	Sterimol/B2: 3.63505	Sterimol/B3: 4.35168
Sterimol/B4: 5.24669	Sterimol/L: 17.3424

Surface and Volume Properties
Accessible surface: 532.434	Positive charged surface: 371.506	Negative charged surface: 160.928	Volume: 270
Hydrophobic surface: 430.247	Hydrophilic surface: 102.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.