SPECS-ZINC05059141

MMsINC code: MMs03944079

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC(=O)N)C(=O)NC(C(O)C)C(OC)=O
• InChI: InChI=1/C18H25N3O7/c1-11(22)15(17(25)27-2)21-16(24)13(8-9-14(19)23)20-18(26)28-10-12-6-4-3-5-7-12/h3-7,11,13,15,22H,8-10H2,1-2H3,(H2,19,23)(H,20,26)(H,21,24)/t11-,13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=67.0284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.412 g/mol
• logS: -2.67549
• SlogP: -0.1481
• Reactive groups: 0

Topological Properties

• Globularity: 0.0696055
• Sterimol/B1: 2.51667
• Sterimol/B2: 3.59832
• Sterimol/B3: 6.01182
• Sterimol/B4: 8.80933
• Sterimol/L: 19.7509

Surface and Volume Properties

• Accessible surface: 693.676
• Positive charged surface: 465.252
• Negative charged surface: 228.424
• Volume: 361.375
• Hydrophobic surface: 423.081
• Hydrophilic surface: 270.595

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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