PUBCHEM-ZINC04096766

MMsINC code: MMs03090087

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: O=C1C2C(C3CCC(C(=O)CO)C3(C1)C)CCC1CC(=O)CCC12C
• InChI: InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14+,15+,16+,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=146.078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.81087
• SlogP: 2.9548
• Reactive groups: 1

Topological Properties

• Globularity: 0.218983
• Sterimol/B1: 2.12241
• Sterimol/B2: 4.09356
• Sterimol/B3: 5.19105
• Sterimol/B4: 6.00774
• Sterimol/L: 13.2046

Surface and Volume Properties

• Accessible surface: 528.357
• Positive charged surface: 356.228
• Negative charged surface: 172.129
• Volume: 334.25
• Hydrophobic surface: 360.077
• Hydrophilic surface: 168.28

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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