MMsINC Database Search


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MMsINC code: MMs00643884

Type: Neutral
Formula: C₂₃H₂₆O₄

SMILES:

O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1cc(O)ccc1)C(=O)CC(C2)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4293 kcal/mol

Physical Properties
Molecular Weight: 366.457 g/mol	logS: -5.53683	SlogP: 4.7924	Reactive groups: 1

Topological Properties
Globularity: 0.177715	Sterimol/B1: 3.23742	Sterimol/B2: 4.34479	Sterimol/B3: 5.17913
Sterimol/B4: 7.33525	Sterimol/L: 14.5046

Surface and Volume Properties
Accessible surface: 585.084	Positive charged surface: 384.86	Negative charged surface: 200.223	Volume: 355.125
Hydrophobic surface: 415.69	Hydrophilic surface: 169.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.