MMsINC Database Search


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MMsINC code: MMs03383211

Type: Neutral
Formula: C₂₅H₃₄O₄

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)C1CCC(CC1)C(C)(C)C

InChI:

InChI=1/C25H34O4/c1-15(2)20-13-21-18(12-23(26)29-22(21)11-16(20)3)14-28-24(27)17-7-9-19(10-8-17)25(4,5)6/h11-13,15,17,19H,7-10,14H2,1-6H3/t17-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.792 kcal/mol

Physical Properties
Molecular Weight: 398.543 g/mol	logS: -9.08244	SlogP: 5.81652	Reactive groups: 0

Topological Properties
Globularity: 0.0331191	Sterimol/B1: 3.57833	Sterimol/B2: 3.64748	Sterimol/B3: 5.56875
Sterimol/B4: 5.64926	Sterimol/L: 19.8894

Surface and Volume Properties
Accessible surface: 702.544	Positive charged surface: 460.106	Negative charged surface: 242.438	Volume: 410.625
Hydrophobic surface: 512.559	Hydrophilic surface: 189.985

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.