MMsINC Database Search


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MMsINC code: MMs02561910

Type: Neutral
Formula: C₂₃H₂₆O₄

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OCCCCCC)cc2

InChI:

InChI=1/C23H26O4/c1-3-5-6-7-14-25-19-12-13-20-21(15-19)26-16-22(23(20)24)27-18-10-8-17(4-2)9-11-18/h8-13,15-16H,3-7,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8391 kcal/mol

Physical Properties
Molecular Weight: 366.457 g/mol	logS: -7.41469	SlogP: 5.70357	Reactive groups: 1

Topological Properties
Globularity: 0.0154152	Sterimol/B1: 3.00087	Sterimol/B2: 3.56862	Sterimol/B3: 3.59654
Sterimol/B4: 5.875	Sterimol/L: 25.1982

Surface and Volume Properties
Accessible surface: 706.739	Positive charged surface: 464.209	Negative charged surface: 242.53	Volume: 374.25
Hydrophobic surface: 614.768	Hydrophilic surface: 91.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.