NCID-ZINC05104306

MMsINC code: MMs02440648

• Type: Neutral
• Formula: C₁₅H₂₀O₄
• SMILES: OC1CC2(C(=CC1C(C(O)=O)C)C(=CCC2=O)C)C
• InChI: InChI=1/C15H20O4/c1-8-4-5-13(17)15(3)7-12(16)10(6-11(8)15)9(2)14(18)19/h4,6,9-10,12,16H,5,7H2,1-3H3,(H,18,19)/t9-,10-,12-,15-/m1/s1

Potential Energy
Epot(MMFF94)=58.4074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.321 g/mol
• logS: -1.24661
• SlogP: 1.9397
• Reactive groups: 0

Topological Properties

• Globularity: 0.195508
• Sterimol/B1: 1.98778
• Sterimol/B2: 3.24406
• Sterimol/B3: 4.12181
• Sterimol/B4: 7.05629
• Sterimol/L: 12.1267

Surface and Volume Properties

• Accessible surface: 449.336
• Positive charged surface: 296.002
• Negative charged surface: 153.334
• Volume: 256
• Hydrophobic surface: 254.975
• Hydrophilic surface: 194.361

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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