IBS-ZINC02105690

MMsINC code: MMs01786207

• Type: Neutral
• Formula: C₂₃H₂₈O₄
• SMILES: O=C1CCC2(C(=C1)CCC1C3CC=C(C(=O)COC(=O)C)C3(CC=C12)C)C
• InChI: InChI=1/C23H28O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7,9,12,17-18H,4-6,8,10-11,13H2,1-3H3/t17-,18+,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=97.9017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.473 g/mol
• logS: -5.31194
• SlogP: 4.1069
• Reactive groups: 1

Topological Properties

• Globularity: 0.073019
• Sterimol/B1: 3.41119
• Sterimol/B2: 3.96201
• Sterimol/B3: 4.16036
• Sterimol/B4: 5.67011
• Sterimol/L: 18.5763

Surface and Volume Properties

• Accessible surface: 603.078
• Positive charged surface: 388.567
• Negative charged surface: 214.51
• Volume: 363.5
• Hydrophobic surface: 433.396
• Hydrophilic surface: 169.682

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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