MMsINC Database Search


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MMsINC code: MMs00462013

Type: Neutral
Formula: C₂₂H₂₆O₅

SMILES:

O1CCC(CC1(C)C)C(=O)COc1cc2OC(=O)C3=C(CCCC3)c2cc1

InChI:

InChI=1/C22H26O5/c1-22(2)12-14(9-10-26-22)19(23)13-25-15-7-8-17-16-5-3-4-6-18(16)21(24)27-20(17)11-15/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0481 kcal/mol

Physical Properties
Molecular Weight: 370.445 g/mol	logS: -5.5344	SlogP: 4.0863	Reactive groups: 1

Topological Properties
Globularity: 0.0331029	Sterimol/B1: 2.7282	Sterimol/B2: 4.15983	Sterimol/B3: 4.9816
Sterimol/B4: 5.11063	Sterimol/L: 20.1406

Surface and Volume Properties
Accessible surface: 632.195	Positive charged surface: 430.042	Negative charged surface: 202.152	Volume: 358.5
Hydrophobic surface: 493.945	Hydrophilic surface: 138.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.