MMsINC Database Search


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MMsINC code: MMs03181422

Type: Neutral
Formula: C₂₅H₃₆O₅

SMILES:

OC=1CC(CC(=O)C=1C(CCC1CCCCC1=O)C1C(=O)CC(CC1=O)(C)C)(C)C

InChI:

InChI=1/C25H36O5/c1-24(2)11-18(27)22(19(28)12-24)16(10-9-15-7-5-6-8-17(15)26)23-20(29)13-25(3,4)14-21(23)30/h15-16,22,29H,5-14H2,1-4H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2339 kcal/mol

Physical Properties
Molecular Weight: 416.558 g/mol	logS: -4.33116	SlogP: 4.9177	Reactive groups: 1

Topological Properties
Globularity: 0.149534	Sterimol/B1: 2.06982	Sterimol/B2: 4.09831	Sterimol/B3: 4.18272
Sterimol/B4: 10.4767	Sterimol/L: 15.556

Surface and Volume Properties
Accessible surface: 652.726	Positive charged surface: 452.753	Negative charged surface: 199.973	Volume: 414.5
Hydrophobic surface: 475.519	Hydrophilic surface: 177.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.