NCID-ZINC04742595

MMsINC code: MMs02399151

• Type: Neutral
• Formula: C₁₇H₂₂O₃
• SMILES: Oc1cc2c(cc1)C1(C(CC2)C(CCC1)(C(O)=O)C)C
• InChI: InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h5-6,10,14,18H,3-4,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=133.461 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: 0.190111
• Sterimol/B1: 2.73128
• Sterimol/B2: 3.77863
• Sterimol/B3: 5.09188
• Sterimol/B4: 5.15273
• Sterimol/L: 12.9458

Surface and Volume Properties

• Accessible surface: 456.003
• Positive charged surface: 305.563
• Negative charged surface: 150.44
• Volume: 265.125
• Hydrophobic surface: 317.393
• Hydrophilic surface: 138.61

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