MMsINC Database Search


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MMsINC code: MMs03408381

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

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

InChI:

InChI=1/C21H28O2/c1-4-14-22-20-8-7-9-21(16-20)23-19-12-10-18(11-13-19)15-17(5-2)6-3/h7-13,16-17H,4-6,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1842 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -6.79697	SlogP: 6.24637	Reactive groups: 0

Topological Properties
Globularity: 0.0586039	Sterimol/B1: 3.23289	Sterimol/B2: 3.86794	Sterimol/B3: 4.07044
Sterimol/B4: 6.8533	Sterimol/L: 18.2522

Surface and Volume Properties
Accessible surface: 643.502	Positive charged surface: 431.78	Negative charged surface: 211.722	Volume: 342.625
Hydrophobic surface: 568.76	Hydrophilic surface: 74.742

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.