AURORAFEINCHEMIE-ZINC04981095

MMsINC code: MMs00471916

• Type: Neutral
• Formula: C₂₃H₃₃NO
• SMILES: O=C(NC(C)C12CC3CC(C1)CC(C2)C3)C(C(C)C)c1ccccc1
• InChI: InChI=1/C23H33NO/c1-15(2)21(20-7-5-4-6-8-20)22(25)24-16(3)23-12-17-9-18(13-23)11-19(10-17)14-23/h4-8,15-19,21H,9-14H2,1-3H3,(H,24,25)/t16-,17-,18+,19-,21-,23-/m1/s1

Potential Energy
Epot(MMFF94)=95.5153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.523 g/mol
• logS: -6.86962
• SlogP: 5.1473
• Reactive groups: 0

Topological Properties

• Globularity: 0.141699
• Sterimol/B1: 2.45964
• Sterimol/B2: 3.89439
• Sterimol/B3: 4.72116
• Sterimol/B4: 6.75445
• Sterimol/L: 15.8938

Surface and Volume Properties

• Accessible surface: 593.316
• Positive charged surface: 420.302
• Negative charged surface: 173.015
• Volume: 361.5
• Hydrophobic surface: 527.245
• Hydrophilic surface: 66.071

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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