MMsINC Database Search


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MMsINC code: MMs03851429

Type: Neutral
Formula: C₂₃H₂₆O₄

SMILES:

O(C)c1cccc(O)c1C1C2(C)C(CC=C1C=C)(C)C(=O)C(C)=C(C)C2=O

InChI:

InChI=1/C23H26O4/c1-7-15-11-12-22(4)20(25)13(2)14(3)21(26)23(22,5)19(15)18-16(24)9-8-10-17(18)27-6/h7-11,19,24H,1,12H2,2-6H3/t19-,22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.095 kcal/mol

Physical Properties
Molecular Weight: 366.457 g/mol	logS: -3.91996	SlogP: 4.5013	Reactive groups: 1

Topological Properties
Globularity: 0.366458	Sterimol/B1: 3.18937	Sterimol/B2: 4.52304	Sterimol/B3: 5.97691
Sterimol/B4: 6.35096	Sterimol/L: 12.4882

Surface and Volume Properties
Accessible surface: 548.366	Positive charged surface: 335.103	Negative charged surface: 213.263	Volume: 358.625
Hydrophobic surface: 420.868	Hydrophilic surface: 127.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.