MMsINC Database Search


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MMsINC code: MMs03398305

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

O(c1cc(OCC)ccc1)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C20H26O2/c1-4-16(5-2)14-17-10-12-18(13-11-17)22-20-9-7-8-19(15-20)21-6-3/h7-13,15-16H,4-6,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4217 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -6.5952	SlogP: 5.85627	Reactive groups: 0

Topological Properties
Globularity: 0.0988302	Sterimol/B1: 2.57196	Sterimol/B2: 3.11279	Sterimol/B3: 6.20617
Sterimol/B4: 6.47653	Sterimol/L: 16.9498

Surface and Volume Properties
Accessible surface: 612.527	Positive charged surface: 406.832	Negative charged surface: 205.695	Volume: 324.875
Hydrophobic surface: 536.347	Hydrophilic surface: 76.18

Pharmacophoric Properties
Hydrogen bond donors: 0	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.