IFLAB-ZINC03913874

MMsINC code: MMs02007089

• Type: Neutral
• Formula: C₃₈H₅₇NO₂
• SMILES: O(C(=O)\C=C\c1ccc(N(C)C)cc1)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C38H57NO2/c1-26(2)9-8-10-27(3)33-18-19-34-32-17-14-29-25-31(21-23-37(29,4)35(32)22-24-38(33,34)5)41-36(40)20-13-28-11-15-30(16-12-28)39(6)7/h11-16,20,26-27,31-35H,8-10,17-19,21-25H2,1-7H3/b20-13+/t27-,31-,32+,33+,34-,35+,37-,38+/m0/s1

Potential Energy
Epot(MMFF94)=231.433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.879 g/mol
• logS: -13.1488
• SlogP: 9.719
• Reactive groups: 0

Topological Properties

• Globularity: 0.0260557
• Sterimol/B1: 3.00517
• Sterimol/B2: 3.82392
• Sterimol/B3: 4.4912
• Sterimol/B4: 10.7984
• Sterimol/L: 24.3962

Surface and Volume Properties

• Accessible surface: 948.889
• Positive charged surface: 696.318
• Negative charged surface: 252.571
• Volume: 608.25
• Hydrophobic surface: 821.208
• Hydrophilic surface: 127.681

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0