PUBCHEM-ZINC06031385

MMsINC code: MMs03503937

• Type: Neutral
• Formula: C₂₀H₃₂O₄
• SMILES: OC1CC(C)C(C2CCC=C(C(O)=O)C12C)(CC\C(=C/CO)\C)C
• InChI: InChI=1/C20H32O4/c1-13(9-11-21)8-10-19(3)14(2)12-17(22)20(4)15(18(23)24)6-5-7-16(19)20/h6,9,14,16-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24)/b13-9+/t14-,16-,17+,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=115.911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.472 g/mol
• logS: -4.11013
• SlogP: 3.5395
• Reactive groups: 0

Topological Properties

• Globularity: 0.200117
• Sterimol/B1: 2.17793
• Sterimol/B2: 4.3111
• Sterimol/B3: 4.46404
• Sterimol/B4: 8.54431
• Sterimol/L: 14.6742

Surface and Volume Properties

• Accessible surface: 563.469
• Positive charged surface: 381.114
• Negative charged surface: 182.356
• Volume: 341.625
• Hydrophobic surface: 319.501
• Hydrophilic surface: 243.968

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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