PUBCHEM-ZINC04177591

MMsINC code: MMs03096413

• Type: Neutral
• Formula: C₃₀H₄₃N₅O₇
• SMILES: O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(C(CC)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C30H43N5O7/c1-5-18(3)24(28(39)33-25(19(4)6-2)29(40)34-16-10-13-21(34)26(31)37)32-27(38)22-14-15-23(36)35(22)30(41)42-17-20-11-8-7-9-12-20/h7-9,11-12,18-19,21-22,24-25H,5-6,10,13-17H2,1-4H3,(H2,31,37)(H,32,38)(H,33,39)/t18-,19+,21-,22+,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=157.34 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.702 g/mol
• logS: -5.85628
• SlogP: 2.1187
• Reactive groups: 0

Topological Properties

• Globularity: 0.102803
• Sterimol/B1: 2.28825
• Sterimol/B2: 4.52366
• Sterimol/B3: 7.79229
• Sterimol/B4: 8.99383
• Sterimol/L: 21.5096

Surface and Volume Properties

• Accessible surface: 912.199
• Positive charged surface: 606.721
• Negative charged surface: 305.477
• Volume: 558.625
• Hydrophobic surface: 628.773
• Hydrophilic surface: 283.426

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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