PUBCHEM-ZINC06032340

MMsINC code: MMs03505052

• Type: Neutral
• Formula: C₁₉H₂₈O₄
• SMILES: OC1CC2(C(CCC34C2CCC(C3)C(C4)C=O)C(C1)C(O)=O)C
• InChI: InChI=1/C19H28O4/c1-18-9-13(21)6-14(17(22)23)15(18)4-5-19-7-11(2-3-16(18)19)12(8-19)10-20/h10-16,21H,2-9H2,1H3,(H,22,23)/t11-,12-,13+,14+,15+,16-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=109.022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.429 g/mol
• logS: -4.10445
• SlogP: 2.8797
• Reactive groups: 1

Topological Properties

• Globularity: 0.211581
• Sterimol/B1: 2.7281
• Sterimol/B2: 4.34991
• Sterimol/B3: 4.68586
• Sterimol/B4: 5.41432
• Sterimol/L: 13.0412

Surface and Volume Properties

• Accessible surface: 494.633
• Positive charged surface: 358.522
• Negative charged surface: 136.111
• Volume: 310.875
• Hydrophobic surface: 312.212
• Hydrophilic surface: 182.421

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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