SIAL-ZINC04536069

MMsINC code: MMs03919342

• Type: Neutral
• Formula: C₃₀H₃₇N₅O₇
• SMILES: Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(O)=O
• InChI: InChI=1/C30H37N5O7/c31-22(16-20-10-12-21(36)13-11-20)29(41)34-14-5-9-25(34)28(40)33-23(17-19-6-2-1-3-7-19)30(42)35-15-4-8-24(35)27(39)32-18-26(37)38/h1-3,6-7,10-13,22-25,36H,4-5,8-9,14-18,31H2,(H,32,39)(H,33,40)(H,37,38)/t22-,23+,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=190.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 579.654 g/mol
• logS: -4.15759
• SlogP: 0.17224
• Reactive groups: 0

Topological Properties

• Globularity: 0.130014
• Sterimol/B1: 2.56217
• Sterimol/B2: 4.81265
• Sterimol/B3: 4.81961
• Sterimol/B4: 15.3054
• Sterimol/L: 18.3507

Surface and Volume Properties

• Accessible surface: 874.067
• Positive charged surface: 573.737
• Negative charged surface: 300.33
• Volume: 539.75
• Hydrophobic surface: 604.917
• Hydrophilic surface: 269.15

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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