MMsINC Database Search


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MMsINC code: MMs02211118

Type: Neutral
Formula: C₁₉H₂₈O

SMILES:

Oc1c(cc(cc1C1CCCCC1)C)C1CCCCC1

InChI:

InChI=1/C19H28O/c1-14-12-17(15-8-4-2-5-9-15)19(20)18(13-14)16-10-6-3-7-11-16/h12-13,15-16,20H,2-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8059 kcal/mol

Physical Properties
Molecular Weight: 272.432 g/mol	logS: -6.76591	SlogP: 5.79602	Reactive groups: 0

Topological Properties
Globularity: 0.0998277	Sterimol/B1: 1.969	Sterimol/B2: 3.49586	Sterimol/B3: 3.75796
Sterimol/B4: 7.40905	Sterimol/L: 15.7328

Surface and Volume Properties
Accessible surface: 543.186	Positive charged surface: 416.061	Negative charged surface: 127.126	Volume: 300.375
Hydrophobic surface: 510.503	Hydrophilic surface: 32.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.