MMsINC Database Search


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MMsINC code: MMs03215081

Type: Neutral
Formula: C₂₃H₂₆O₄

SMILES:

O(c1cc(ccc1)COC(=O)C1C(C)(C)C1C=C(C)C)c1ccc(O)cc1

InChI:

InChI=1/C23H26O4/c1-15(2)12-20-21(23(20,3)4)22(25)26-14-16-6-5-7-19(13-16)27-18-10-8-17(24)9-11-18/h5-13,20-21,24H,14H2,1-4H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.988 kcal/mol

Physical Properties
Molecular Weight: 366.457 g/mol	logS: -5.86531	SlogP: 5.7325	Reactive groups: 0

Topological Properties
Globularity: 0.0776987	Sterimol/B1: 2.88172	Sterimol/B2: 3.02108	Sterimol/B3: 4.9148
Sterimol/B4: 7.12193	Sterimol/L: 19.2634

Surface and Volume Properties
Accessible surface: 679.359	Positive charged surface: 416.808	Negative charged surface: 262.551	Volume: 374.875
Hydrophobic surface: 588.856	Hydrophilic surface: 90.503

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

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.