ANALYTICONDISCOVERY-ZINC04277890

MMsINC code: MMs00035430

• Type: Neutral
• Formula: C₂₈H₃₉FN₄O₄
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N
• InChI: InChI=1/C28H39FN4O4/c29-22-13-7-12-21(17-22)27(36)32-14-15-33(28(37)20-10-5-2-6-11-20)24(18-32)26(35)31-23(25(30)34)16-19-8-3-1-4-9-19/h7,12-13,17,19-20,23-24H,1-6,8-11,14-16,18H2,(H2,30,34)(H,31,35)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=170.274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.642 g/mol
• logS: -7.24411
• SlogP: 2.9995
• Reactive groups: 0

Topological Properties

• Globularity: 0.0729962
• Sterimol/B1: 3.77503
• Sterimol/B2: 3.8629
• Sterimol/B3: 4.02444
• Sterimol/B4: 11.8036
• Sterimol/L: 16.6631

Surface and Volume Properties

• Accessible surface: 804.435
• Positive charged surface: 568.862
• Negative charged surface: 235.573
• Volume: 492.875
• Hydrophobic surface: 659.926
• Hydrophilic surface: 144.509

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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