PUBCHEM-ZINC05783578

MMsINC code: MMs03384359

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=88.4588 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: 0.0789686
• Sterimol/B1: 2.22573
• Sterimol/B2: 2.99397
• Sterimol/B3: 5.71448
• Sterimol/B4: 6.72422
• Sterimol/L: 19.9858

Surface and Volume Properties

• Accessible surface: 624.15
• Positive charged surface: 449.019
• Negative charged surface: 175.131
• Volume: 372.25
• Hydrophobic surface: 523.119
• Hydrophilic surface: 101.031

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