MMsINC Database Search


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MMsINC code: MMs02420475

Type: Neutral
Formula: C₂₆H₂₈O₄

SMILES:

O(C(=O)C)c1ccc(cc1)C(=C1CC=CCC1C(C)C)c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C26H28O4/c1-17(2)24-7-5-6-8-25(24)26(20-9-13-22(14-10-20)29-18(3)27)21-11-15-23(16-12-21)30-19(4)28/h5-6,9-17,24H,7-8H2,1-4H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.072 kcal/mol

Physical Properties
Molecular Weight: 404.506 g/mol	logS: -7.45826	SlogP: 5.77859	Reactive groups: 0

Topological Properties
Globularity: 0.167058	Sterimol/B1: 2.19177	Sterimol/B2: 5.29262	Sterimol/B3: 6.2635
Sterimol/B4: 8.80293	Sterimol/L: 16.2832

Surface and Volume Properties
Accessible surface: 683.524	Positive charged surface: 424.381	Negative charged surface: 259.142	Volume: 405.875
Hydrophobic surface: 541.395	Hydrophilic surface: 142.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.