MMsINC Database Search


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MMsINC code: MMs03400570

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

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

InChI:

InChI=1/C18H20O2/c1-2-3-14-20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13,18H,2-3,14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9628 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.64453	SlogP: 4.5228	Reactive groups: 0

Topological Properties
Globularity: 0.120398	Sterimol/B1: 2.97624	Sterimol/B2: 3.83996	Sterimol/B3: 3.94609
Sterimol/B4: 7.6242	Sterimol/L: 15.7592

Surface and Volume Properties
Accessible surface: 543.624	Positive charged surface: 335.634	Negative charged surface: 207.99	Volume: 285.5
Hydrophobic surface: 487.248	Hydrophilic surface: 56.376

Pharmacophoric Properties
Hydrogen bond donors: 0	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.