ENAMINE-ZINC05859347

MMsINC code: MMs01642756

• Type: Neutral
• Formula: C₂₄H₃₃NO₄
• SMILES: O(CC(=O)NC(CC(C)C)C(O)=O)c1ccc(cc1)C12CC3CC(C1)CC(C2)C3
• InChI: InChI=1/C24H33NO4/c1-15(2)7-21(23(27)28)25-22(26)14-29-20-5-3-19(4-6-20)24-11-16-8-17(12-24)10-18(9-16)13-24/h3-6,15-18,21H,7-14H2,1-2H3,(H,25,26)(H,27,28)/t16-,17+,18-,21-,24-/m0/s1

Potential Energy
Epot(MMFF94)=105.99 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.531 g/mol
• logS: -7.96787
• SlogP: 4.1487
• Reactive groups: 0

Topological Properties

• Globularity: 0.047712
• Sterimol/B1: 2.36364
• Sterimol/B2: 3.65835
• Sterimol/B3: 4.06212
• Sterimol/B4: 7.46873
• Sterimol/L: 19.693

Surface and Volume Properties

• Accessible surface: 692.692
• Positive charged surface: 483.031
• Negative charged surface: 209.661
• Volume: 397.25
• Hydrophobic surface: 520.862
• Hydrophilic surface: 171.83

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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