NCID-ZINC04031199

MMsINC code: MMs02382484

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: O=C1CCC2(C3C(C4CCC(C(O)=O)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15+,16-,17-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=89.0362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -5.67273
• SlogP: 4.2191
• Reactive groups: 1

Topological Properties

• Globularity: 0.192074
• Sterimol/B1: 2.00318
• Sterimol/B2: 3.52553
• Sterimol/B3: 5.05239
• Sterimol/B4: 5.81478
• Sterimol/L: 13.8783

Surface and Volume Properties

• Accessible surface: 502.577
• Positive charged surface: 336.961
• Negative charged surface: 165.615
• Volume: 316.375
• Hydrophobic surface: 349.571
• Hydrophilic surface: 153.006

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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