MMsINC Database Search


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MMsINC code: MMs03380121

Type: Neutral
Formula: C₁₇H₂₂O₅

SMILES:

O1C(=O)C(=C2CC3C(CC12O)(C)C(OC(=O)C)CC=C3C)C

InChI:

InChI=1/C17H22O5/c1-9-5-6-14(21-11(3)18)16(4)8-17(20)13(7-12(9)16)10(2)15(19)22-17/h5,12,14,20H,6-8H2,1-4H3/t12-,14+,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8409 kcal/mol

Physical Properties
Molecular Weight: 306.358 g/mol	logS: -2.08295	SlogP: 2.2463	Reactive groups: 0

Topological Properties
Globularity: 0.140339	Sterimol/B1: 2.44152	Sterimol/B2: 3.2228	Sterimol/B3: 4.02114
Sterimol/B4: 8.85279	Sterimol/L: 14.2565

Surface and Volume Properties
Accessible surface: 511.298	Positive charged surface: 321.863	Negative charged surface: 189.434	Volume: 288.625
Hydrophobic surface: 354.066	Hydrophilic surface: 157.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.