PUBCHEM-ZINC05954624

MMsINC code: MMs03458563

• Type: Neutral
• Formula: C₁₈H₂₄O₃
• SMILES: Oc1cc2CCC3C(CCC(C(O)=O)(C)C3CC)c2cc1
• InChI: InChI=1/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h5,7,10,14-16,19H,3-4,6,8-9H2,1-2H3,(H,20,21)/t14-,15-,16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=100.99 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.387 g/mol
• logS: -4.70042
• SlogP: 3.94907
• Reactive groups: 0

Topological Properties

• Globularity: 0.152933
• Sterimol/B1: 1.969
• Sterimol/B2: 2.46295
• Sterimol/B3: 5.11387
• Sterimol/B4: 6.89227
• Sterimol/L: 14.6239

Surface and Volume Properties

• Accessible surface: 490.579
• Positive charged surface: 326.349
• Negative charged surface: 164.231
• Volume: 285.375
• Hydrophobic surface: 330.523
• Hydrophilic surface: 160.056

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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