MMsINC Database Search


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MMsINC code: MMs02906392

Type: Neutral
Formula: C₂₃H₃₀O₄

SMILES:

O(C(=O)CCc1cc(OCC)c(OCCCC)cc1)c1c(cccc1C)C

InChI:

InChI=1/C23H30O4/c1-5-7-15-26-20-13-11-19(16-21(20)25-6-2)12-14-22(24)27-23-17(3)9-8-10-18(23)4/h8-11,13,16H,5-7,12,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1457 kcal/mol

Physical Properties
Molecular Weight: 370.489 g/mol	logS: -5.23544	SlogP: 5.41921	Reactive groups: 0

Topological Properties
Globularity: 0.0210571	Sterimol/B1: 2.45926	Sterimol/B2: 3.4247	Sterimol/B3: 3.86643
Sterimol/B4: 9.07861	Sterimol/L: 21.6468

Surface and Volume Properties
Accessible surface: 735.809	Positive charged surface: 501.564	Negative charged surface: 234.246	Volume: 388.625
Hydrophobic surface: 658.17	Hydrophilic surface: 77.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.