MMsINC Database Search


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MMsINC code: MMs02519129

Type: Neutral
Formula: C₁₇H₂₆O₅

SMILES:

O1C2(C(CC1=O)C1(C(CC2)C(CCC1)(C(OC)=O)C)C)CO

InChI:

InChI=1/C17H26O5/c1-15-6-4-7-16(2,14(20)21-3)11(15)5-8-17(10-18)12(15)9-13(19)22-17/h11-12,18H,4-10H2,1-3H3/t11-,12+,15+,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.168 kcal/mol

Physical Properties
Molecular Weight: 310.39 g/mol	logS: -2.87099	SlogP: 2.0601	Reactive groups: 0

Topological Properties
Globularity: 0.274612	Sterimol/B1: 2.60123	Sterimol/B2: 2.63997	Sterimol/B3: 5.49669
Sterimol/B4: 5.77091	Sterimol/L: 14.4172

Surface and Volume Properties
Accessible surface: 494.175	Positive charged surface: 361.591	Negative charged surface: 132.584	Volume: 294.75
Hydrophobic surface: 346.226	Hydrophilic surface: 147.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.