PUBCHEM-ZINC02508241

MMsINC code: MMs02890726

• Type: Ionized
• Formula: C₂₁H₂₇O₄-
• SMILES: O1c2c(C3C(CC=C(C3)C(=O)[O-])C1(C)C)c(O)cc(c2)CCCCC
• InChI: InChI=1/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)/p-1/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=54.1755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.443 g/mol
• logS: -5.08167
• SlogP: 3.46577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0768781
• Sterimol/B1: 2.69612
• Sterimol/B2: 4.73002
• Sterimol/B3: 5.65993
• Sterimol/B4: 5.97473
• Sterimol/L: 17.6761

Surface and Volume Properties

• Accessible surface: 618.899
• Positive charged surface: 413.446
• Negative charged surface: 205.453
• Volume: 348.125
• Hydrophobic surface: 424.992
• Hydrophilic surface: 193.907

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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