MMsINC Database Search


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MMsINC code: MMs02875534

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

OC(=O)Cc1cc(ccc1)-c1ccc(cc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6197 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.86171	SlogP: 4.32324	Reactive groups: 0

Topological Properties
Globularity: 0.0414418	Sterimol/B1: 2.15756	Sterimol/B2: 3.88088	Sterimol/B3: 4.4582
Sterimol/B4: 5.38339	Sterimol/L: 17.5777

Surface and Volume Properties
Accessible surface: 546.482	Positive charged surface: 333.142	Negative charged surface: 202.983	Volume: 281.5
Hydrophobic surface: 430.5	Hydrophilic surface: 115.982

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

MMs02875535
PUBCHEM-ZINC02136596