MMsINC Database Search


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MMsINC code: MMs00756636

Type: Neutral
Formula: C₂₄H₃₀O₅

SMILES:

O(C)c1cc(ccc1)C(C1C(=O)CC(CC1=O)(C)C)C=1C(=O)CC(CC=1O)(C)C

InChI:

InChI=1/C24H30O5/c1-23(2)10-16(25)21(17(26)11-23)20(14-7-6-8-15(9-14)29-5)22-18(27)12-24(3,4)13-19(22)28/h6-9,20-21,27H,10-13H2,1-5H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.053 kcal/mol

Physical Properties
Molecular Weight: 398.499 g/mol	logS: -4.57465	SlogP: 4.5544	Reactive groups: 1

Topological Properties
Globularity: 0.183842	Sterimol/B1: 2.59213	Sterimol/B2: 2.72761	Sterimol/B3: 5.3702
Sterimol/B4: 10.5886	Sterimol/L: 14.5461

Surface and Volume Properties
Accessible surface: 620.28	Positive charged surface: 405.859	Negative charged surface: 214.422	Volume: 388.25
Hydrophobic surface: 462.872	Hydrophilic surface: 157.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00756637
CHEMBRIDGE-ZINC03889436