PUBCHEM-ZINC05783580

MMsINC code: MMs03384361

• Type: Neutral
• Formula: C₂₃H₃₁NO₃
• SMILES: O(C)c1cc2CCC3C4CC(=O)N(CCCC)C(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C23H31NO3/c1-4-5-12-24-21(25)14-20-19-8-6-15-13-16(27-3)7-9-17(15)18(19)10-11-23(20,2)22(24)26/h7,9,13,18-20H,4-6,8,10-12,14H2,1-3H3/t18-,19+,20-,23-/m0/s1

Potential Energy
Epot(MMFF94)=96.6804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.505 g/mol
• logS: -5.48988
• SlogP: 4.31647
• Reactive groups: 0

Topological Properties

• Globularity: 0.224152
• Sterimol/B1: 3.41883
• Sterimol/B2: 4.55361
• Sterimol/B3: 4.63678
• Sterimol/B4: 8.62127
• Sterimol/L: 14.2161

Surface and Volume Properties

• Accessible surface: 612.116
• Positive charged surface: 439.202
• Negative charged surface: 172.914
• Volume: 368.75
• Hydrophobic surface: 513.281
• Hydrophilic surface: 98.835

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