MMsINC Database Search


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MMsINC code: MMs03133871

Type: Neutral
Formula: C₂₃H₂₈O₄

SMILES:

O(C(=O)Cc1ccc(cc1)CCCCCc1ccc(cc1)CC(OC)=O)C

InChI:

InChI=1/C23H28O4/c1-26-22(24)16-20-12-8-18(9-13-20)6-4-3-5-7-19-10-14-21(15-11-19)17-23(25)27-2/h8-15H,3-7,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.265 kcal/mol

Physical Properties
Molecular Weight: 368.473 g/mol	logS: -6.30824	SlogP: 4.07298	Reactive groups: 1

Topological Properties
Globularity: 0.0271311	Sterimol/B1: 3.32657	Sterimol/B2: 3.6173	Sterimol/B3: 3.62142
Sterimol/B4: 4.24176	Sterimol/L: 26.428

Surface and Volume Properties
Accessible surface: 734.314	Positive charged surface: 535.442	Negative charged surface: 198.872	Volume: 385.125
Hydrophobic surface: 656.742	Hydrophilic surface: 77.572

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.