AURORAFEINCHEMIE-ZINC04028672

MMsINC code: MMs00463013

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=154.884 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: 0.104427
• Sterimol/B1: 1.97236
• Sterimol/B2: 3.45159
• Sterimol/B3: 4.41794
• Sterimol/B4: 7.35871
• Sterimol/L: 16.4578

Surface and Volume Properties

• Accessible surface: 617.936
• Positive charged surface: 425.195
• Negative charged surface: 192.742
• Volume: 412
• Hydrophobic surface: 468.654
• Hydrophilic surface: 149.282

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