IBS-ZINC02129991

MMsINC code: MMs01792509

• Type: Neutral
• Formula: C₂₅H₂₃ClN₄O₆
• SMILES: Clc1ccc2c(NC(=O)C23NC(C2C3C(=O)N(Cc3cc4OCOc4cc3)C2=O)CCC(=O)N)c1C
• InChI: InChI=1/C25H23ClN4O6/c1-11-14(26)4-3-13-21(11)28-24(34)25(13)20-19(15(29-25)5-7-18(27)31)22(32)30(23(20)33)9-12-2-6-16-17(8-12)36-10-35-16/h2-4,6,8,15,19-20,29H,5,7,9-10H2,1H3,(H2,27,31)(H,28,34)/t15-,19+,20-,25+/m0/s1

Potential Energy
Epot(MMFF94)=100.721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.934 g/mol
• logS: -4.72085
• SlogP: 2.14112
• Reactive groups: 0

Topological Properties

• Globularity: 0.278689
• Sterimol/B1: 2.78232
• Sterimol/B2: 5.35463
• Sterimol/B3: 6.26016
• Sterimol/B4: 6.45161
• Sterimol/L: 14.7362

Surface and Volume Properties

• Accessible surface: 681.195
• Positive charged surface: 421.082
• Negative charged surface: 260.113
• Volume: 431.75
• Hydrophobic surface: 401.533
• Hydrophilic surface: 279.662

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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