NANOSIN-ZINC04258510

MMsINC code: MMs02205860

• Type: Neutral
• Formula: C₂₇H₂₈ClN₃O₅
• SMILES: Clc1cc(C(NCC(OC)=O)c2ccccc2)c(NC(=O)CCNC(OCc2ccccc2)=O)cc1
• InChI: InChI=1/C27H28ClN3O5/c1-35-25(33)17-30-26(20-10-6-3-7-11-20)22-16-21(28)12-13-23(22)31-24(32)14-15-29-27(34)36-18-19-8-4-2-5-9-19/h2-13,16,26,30H,14-15,17-18H2,1H3,(H,29,34)(H,31,32)/t26-/m0/s1

Potential Energy
Epot(MMFF94)=103.662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.99 g/mol
• logS: -6.13704
• SlogP: 4.8089
• Reactive groups: 1

Topological Properties

• Globularity: 0.0664488
• Sterimol/B1: 2.17557
• Sterimol/B2: 2.46754
• Sterimol/B3: 7.618
• Sterimol/B4: 10.2966
• Sterimol/L: 22.8744

Surface and Volume Properties

• Accessible surface: 850.828
• Positive charged surface: 505.996
• Negative charged surface: 344.832
• Volume: 476
• Hydrophobic surface: 703.884
• Hydrophilic surface: 146.944

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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