MMsINC Database Search


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MMsINC code: MMs02759193

Type: Neutral
Formula: C₂₆H₃₂O₃

SMILES:

O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1ccc(cc1)C(C)C)C(=O)CC(C2)(C)C

InChI:

InChI=1/C26H32O3/c1-15(2)16-7-9-17(10-8-16)22-23-18(27)11-25(3,4)13-20(23)29-21-14-26(5,6)12-19(28)24(21)22/h7-10,15,22H,11-14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8029 kcal/mol

Physical Properties
Molecular Weight: 392.539 g/mol	logS: -7.40314	SlogP: 6.2102	Reactive groups: 1

Topological Properties
Globularity: 0.219122	Sterimol/B1: 2.53153	Sterimol/B2: 2.7413	Sterimol/B3: 5.46121
Sterimol/B4: 10.9187	Sterimol/L: 14.4542

Surface and Volume Properties
Accessible surface: 648.479	Positive charged surface: 440.774	Negative charged surface: 207.705	Volume: 403.375
Hydrophobic surface: 490.102	Hydrophilic surface: 158.377

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.