IBS-ZINC02126541

MMsINC code: MMs01791602

• Type: Neutral
• Formula: C₂₅H₃₅NO₄
• SMILES: O1C2C(C(CN(C(C(O)c3ccccc3)C)C)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C25H35NO4/c1-15-9-8-12-18-13-20-21(23(28)25(15,18)3)19(24(29)30-20)14-26(4)16(2)22(27)17-10-6-5-7-11-17/h5-7,10-12,15-16,19-23,27-28H,8-9,13-14H2,1-4H3/t15-,16-,19-,20+,21+,22+,23-,25+/m0/s1

Potential Energy
Epot(MMFF94)=171.362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.558 g/mol
• logS: -3.64912
• SlogP: 3.4208
• Reactive groups: 0

Topological Properties

• Globularity: 0.16538
• Sterimol/B1: 2.3952
• Sterimol/B2: 4.1703
• Sterimol/B3: 4.90388
• Sterimol/B4: 8.47566
• Sterimol/L: 15.541

Surface and Volume Properties

• Accessible surface: 619.21
• Positive charged surface: 413.816
• Negative charged surface: 205.394
• Volume: 411.375
• Hydrophobic surface: 447.665
• Hydrophilic surface: 171.545

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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