PUBCHEM-ZINC02088677

MMsINC code: MMs02871612

• Type: Neutral
• Formula: C₁₇H₂₇NO₄
• SMILES: O1C2CCC1C(C(O)=O)C2C(=O)NC1CC(CC(C1)C)(C)C
• InChI: InChI=1/C17H27NO4/c1-9-6-10(8-17(2,3)7-9)18-15(19)13-11-4-5-12(22-11)14(13)16(20)21/h9-14H,4-8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10+,11+,12-,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=55.7828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.406 g/mol
• logS: -3.13257
• SlogP: 2.1956
• Reactive groups: 0

Topological Properties

• Globularity: 0.111193
• Sterimol/B1: 2.07667
• Sterimol/B2: 3.41677
• Sterimol/B3: 4.75069
• Sterimol/B4: 7.14462
• Sterimol/L: 14.5602

Surface and Volume Properties

• Accessible surface: 551.431
• Positive charged surface: 390.772
• Negative charged surface: 160.659
• Volume: 305.125
• Hydrophobic surface: 352.042
• Hydrophilic surface: 199.389

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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