ENAMINE-ZINC05079039

MMsINC code: MMs01584653

• Type: Neutral
• Formula: C₂₁H₂₃NO₄
• SMILES: O(C)c1ccccc1C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
• InChI: InChI=1/C21H23NO4/c1-14(26-21(24)17-11-5-6-13-19(17)25-2)20(23)22-18-12-7-9-15-8-3-4-10-16(15)18/h3-6,8,10-11,13-14,18H,7,9,12H2,1-2H3,(H,22,23)/t14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=96.1892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.418 g/mol
• logS: -4.98553
• SlogP: 3.52977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0605594
• Sterimol/B1: 2.07863
• Sterimol/B2: 4.07989
• Sterimol/B3: 5.18671
• Sterimol/B4: 5.92116
• Sterimol/L: 17.3115

Surface and Volume Properties

• Accessible surface: 632.049
• Positive charged surface: 421.268
• Negative charged surface: 210.781
• Volume: 346.375
• Hydrophobic surface: 549.019
• Hydrophilic surface: 83.03

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