MMsINC Database Search


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MMsINC code: MMs00575151

Type: Neutral
Formula: C₂₅H₃₂O₆

SMILES:

O(C)c1cc(ccc1OC)C(C1C(=O)CC(CC1=O)(C)C)C1C(=O)CC(CC1=O)(C)C

InChI:

InChI=1/C25H32O6/c1-24(2)10-15(26)22(16(27)11-24)21(14-7-8-19(30-5)20(9-14)31-6)23-17(28)12-25(3,4)13-18(23)29/h7-9,21-23H,10-13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.852 kcal/mol

Physical Properties
Molecular Weight: 428.525 g/mol	logS: -4.52337	SlogP: 3.9362	Reactive groups: 0

Topological Properties
Globularity: 0.294522	Sterimol/B1: 4.04586	Sterimol/B2: 4.30614	Sterimol/B3: 5.64408
Sterimol/B4: 9.29303	Sterimol/L: 14.2788

Surface and Volume Properties
Accessible surface: 666.254	Positive charged surface: 481.476	Negative charged surface: 184.778	Volume: 413.5
Hydrophobic surface: 510.574	Hydrophilic surface: 155.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.