IBS-ZINC02157497

MMsINC code: MMs01797067

• Type: Neutral
• Formula: C₂₃H₃₁NO₃
• SMILES: O1C2C(C(CNCCc3ccccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C23H31NO3/c1-15-7-6-10-17-13-19-20(21(25)23(15,17)2)18(22(26)27-19)14-24-12-11-16-8-4-3-5-9-16/h3-5,8-10,15,18-21,24-25H,6-7,11-14H2,1-2H3/t15-,18-,19+,20+,21-,23+/m0/s1

Potential Energy
Epot(MMFF94)=110.975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.505 g/mol
• logS: -3.45497
• SlogP: 3.10367
• Reactive groups: 0

Topological Properties

• Globularity: 0.111102
• Sterimol/B1: 2.31578
• Sterimol/B2: 2.98509
• Sterimol/B3: 5.40118
• Sterimol/B4: 8.26773
• Sterimol/L: 16.7857

Surface and Volume Properties

• Accessible surface: 630.4
• Positive charged surface: 424.251
• Negative charged surface: 206.149
• Volume: 374
• Hydrophobic surface: 483.651
• Hydrophilic surface: 146.749

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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