PUBCHEM-ZINC05922614

MMsINC code: MMs03444625

• Type: Neutral
• Formula: C₁₈H₃₀O₄
• SMILES: OC(CC(=O)CC(O)=O)C1=CC(CC1C(CC)C)C(CC)C
• InChI: InChI=1/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)/t11-,12+,13-,15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=79.0489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.434 g/mol
• logS: -4.85755
• SlogP: 3.4359
• Reactive groups: 1

Topological Properties

• Globularity: 0.121959
• Sterimol/B1: 2.34409
• Sterimol/B2: 2.4619
• Sterimol/B3: 5.28604
• Sterimol/B4: 9.25712
• Sterimol/L: 15.6398

Surface and Volume Properties

• Accessible surface: 575.901
• Positive charged surface: 394.758
• Negative charged surface: 181.143
• Volume: 324.625
• Hydrophobic surface: 337.497
• Hydrophilic surface: 238.404

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