NCID-ZINC00031962

MMsINC code: MMs02213137

• Type: Neutral
• Formula: C₁₇H₂₂O₃
• SMILES: Oc1cc2c(CCC3C(CCCC23C)(C(O)=O)C)cc1
• InChI: InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=117.271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.36 g/mol
• logS: -4.1852
• SlogP: 3.48707
• Reactive groups: 0

Topological Properties

• Globularity: 0.193788
• Sterimol/B1: 2.28169
• Sterimol/B2: 2.47542
• Sterimol/B3: 5.01765
• Sterimol/B4: 6.13474
• Sterimol/L: 12.4821

Surface and Volume Properties

• Accessible surface: 459.767
• Positive charged surface: 295.357
• Negative charged surface: 164.41
• Volume: 267.625
• Hydrophobic surface: 303.801
• Hydrophilic surface: 155.966

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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