PUBCHEM-ZINC04831276

MMsINC code: MMs03177068

• Type: Neutral
• Formula: C₁₉H₂₈O₅
• SMILES: OC12CCC(=O)C1(C)C(O)CC1C2(O)CC=C2CC(O)CCC12C
• InChI: InChI=1/C19H28O5/c1-16-6-4-12(20)9-11(16)3-7-18(23)13(16)10-15(22)17(2)14(21)5-8-19(17,18)24/h3,12-13,15,20,22-24H,4-10H2,1-2H3/t12-,13-,15+,16-,17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=166.473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.428 g/mol
• logS: -0.98162
• SlogP: 1.0798
• Reactive groups: 0

Topological Properties

• Globularity: 0.185138
• Sterimol/B1: 2.46636
• Sterimol/B2: 3.57974
• Sterimol/B3: 5.16025
• Sterimol/B4: 5.81625
• Sterimol/L: 13.4376

Surface and Volume Properties

• Accessible surface: 494.027
• Positive charged surface: 334.687
• Negative charged surface: 159.34
• Volume: 312.875
• Hydrophobic surface: 302.518
• Hydrophilic surface: 191.509

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1