NCID-ZINC05105672

MMsINC code: MMs02441927

• Type: Neutral
• Formula: C₁₉H₂₄O₅
• SMILES: O(C)c1cc2CCC3C(CCC(C(O)=O)(C)C3C(OC)=O)c2cc1
• InChI: InChI=1/C19H24O5/c1-19(18(21)22)9-8-14-13-7-5-12(23-2)10-11(13)4-6-15(14)16(19)17(20)24-3/h5,7,10,14-16H,4,6,8-9H2,1-3H3,(H,21,22)/t14-,15-,16+,19-/m0/s1

Potential Energy
Epot(MMFF94)=98.8909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.396 g/mol
• logS: -3.73174
• SlogP: 3.01507
• Reactive groups: 0

Topological Properties

• Globularity: 0.169297
• Sterimol/B1: 4.06208
• Sterimol/B2: 4.22777
• Sterimol/B3: 4.30669
• Sterimol/B4: 6.08179
• Sterimol/L: 15.6307

Surface and Volume Properties

• Accessible surface: 541.534
• Positive charged surface: 404.532
• Negative charged surface: 137.001
• Volume: 312.125
• Hydrophobic surface: 430.768
• Hydrophilic surface: 110.766

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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