PUBCHEM-ZINC04095680

MMsINC code: MMs03089486

• Type: Neutral
• Formula: C₁₉H₂₈O₄
• SMILES: OC1(CCC2C(CCC3=CC(=O)CCC23C)C1CCC(O)=O)C
• InChI: InChI=1/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=98.1763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.429 g/mol
• logS: -3.41343
• SlogP: 3.334
• Reactive groups: 1

Topological Properties

• Globularity: 0.115486
• Sterimol/B1: 1.99034
• Sterimol/B2: 4.38458
• Sterimol/B3: 5.04271
• Sterimol/B4: 5.30535
• Sterimol/L: 15.5999

Surface and Volume Properties

• Accessible surface: 521.753
• Positive charged surface: 345.129
• Negative charged surface: 176.624
• Volume: 313.625
• Hydrophobic surface: 317.296
• Hydrophilic surface: 204.457

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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