NCID-ZINC06005059

MMsINC code: MMs02515707

• Type: Neutral
• Formula: C₂₇H₃₄N₆O₆
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC1CCCNC(=O)CC(NC(=O)C(NC1=O)Cc1ccccc1)C(=O)N
• InChI: InChI=1/C27H34N6O6/c28-19(13-17-8-10-18(34)11-9-17)25(37)31-20-7-4-12-30-23(35)15-21(24(29)36)32-27(39)22(33-26(20)38)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-22,34H,4,7,12-15,28H2,(H2,29,36)(H,30,35)(H,31,37)(H,32,39)(H,33,38)/t19-,20+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=316.181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.605 g/mol
• logS: -3.98183
• SlogP: -1.25556
• Reactive groups: 0

Topological Properties

• Globularity: 0.179605
• Sterimol/B1: 2.46344
• Sterimol/B2: 4.91311
• Sterimol/B3: 5.16116
• Sterimol/B4: 11.9765
• Sterimol/L: 17.7435

Surface and Volume Properties

• Accessible surface: 776.102
• Positive charged surface: 518.855
• Negative charged surface: 257.246
• Volume: 495.25
• Hydrophobic surface: 513.5
• Hydrophilic surface: 262.602

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 3
• Oprea's lead like rule: 0