MMsINC Database Search


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MMsINC code: MMs02277133

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

OC(=O)C(CCCC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20O2/c1-2-3-14-18(17(19)20,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.106 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.80564	SlogP: 4.2475	Reactive groups: 0

Topological Properties
Globularity: 0.200115	Sterimol/B1: 3.05738	Sterimol/B2: 3.10489	Sterimol/B3: 5.02801
Sterimol/B4: 7.61388	Sterimol/L: 13.5036

Surface and Volume Properties
Accessible surface: 508.454	Positive charged surface: 307.794	Negative charged surface: 200.66	Volume: 277.25
Hydrophobic surface: 417.634	Hydrophilic surface: 90.82

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

MMs02277134
NCID-ZINC01632663