ENAMINE-ZINC05429047

MMsINC code: MMs01612023

• Type: Neutral
• Formula: C₂₂H₂₅NO₄
• SMILES: O(C(C(=O)NC1CCCc2c1cccc2)C)c1ccc(cc1)C(OCC)=O
• InChI: InChI=1/C22H25NO4/c1-3-26-22(25)17-11-13-18(14-12-17)27-15(2)21(24)23-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-15,20H,3,6,8,10H2,1-2H3,(H,23,24)/t15-,20-/m0/s1

Potential Energy
Epot(MMFF94)=95.9005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.445 g/mol
• logS: -5.31274
• SlogP: 3.91987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0344637
• Sterimol/B1: 2.60737
• Sterimol/B2: 4.59968
• Sterimol/B3: 4.66976
• Sterimol/B4: 4.9596
• Sterimol/L: 21.1595

Surface and Volume Properties

• Accessible surface: 669.795
• Positive charged surface: 431.488
• Negative charged surface: 238.307
• Volume: 362.75
• Hydrophobic surface: 551.654
• Hydrophilic surface: 118.141

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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