MMsINC Database Search


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MMsINC code: MMs00774055

Type: Neutral
Formula: C₂₄H₂₈O₃

SMILES:

O1C(OC2CCC(CC2)C(C)(C)C)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H28O3/c1-23(2,3)17-13-15-19(16-14-17)26-24(18-9-5-4-6-10-18)21-12-8-7-11-20(21)22(25)27-24/h4-12,17,19H,13-16H2,1-3H3/t17-,19-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9168 kcal/mol

Physical Properties
Molecular Weight: 364.485 g/mol	logS: -7.38753	SlogP: 5.9911	Reactive groups: 0

Topological Properties
Globularity: 0.14598	Sterimol/B1: 2.4788	Sterimol/B2: 4.02541	Sterimol/B3: 6.33042
Sterimol/B4: 6.79821	Sterimol/L: 16.1256

Surface and Volume Properties
Accessible surface: 619.633	Positive charged surface: 374.741	Negative charged surface: 244.892	Volume: 374.125
Hydrophobic surface: 528.217	Hydrophilic surface: 91.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.