AURORAFEINCHEMIE-ZINC06779951

MMsINC code: MMs00481597

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₅
• SMILES: OC(=O)C1CCCCC1C(=O)NNC(=O)CCC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1/C20H27N3O5/c1-12-7-8-16(13(2)11-12)21-17(24)9-10-18(25)22-23-19(26)14-5-3-4-6-15(14)20(27)28/h7-8,11,14-15H,3-6,9-10H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=78.1359 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.452 g/mol
• logS: -3.53388
• SlogP: 2.06054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0408937
• Sterimol/B1: 2.35146
• Sterimol/B2: 4.06681
• Sterimol/B3: 4.67458
• Sterimol/B4: 6.26667
• Sterimol/L: 20.8196

Surface and Volume Properties

• Accessible surface: 695.151
• Positive charged surface: 464.073
• Negative charged surface: 231.079
• Volume: 370.375
• Hydrophobic surface: 503.133
• Hydrophilic surface: 192.018

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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