ENAMINE-ZINC05183054

MMsINC code: MMs01595359

• Type: Neutral
• Formula: C₂₁H₂₃NO₄
• SMILES: O(C(=O)c1ccc(cc1)CO)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C21H23NO4/c1-14(26-21(25)17-11-9-15(13-23)10-12-17)20(24)22-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-12,14,19,23H,4,6,8,13H2,1H3,(H,22,24)/t14-,19+/m1/s1

Potential Energy
Epot(MMFF94)=83.0687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.418 g/mol
• logS: -4.70617
• SlogP: 3.27987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531319
• Sterimol/B1: 1.969
• Sterimol/B2: 3.50511
• Sterimol/B3: 4.18014
• Sterimol/B4: 8.86128
• Sterimol/L: 18.9228

Surface and Volume Properties

• Accessible surface: 638.276
• Positive charged surface: 402.042
• Negative charged surface: 236.234
• Volume: 345.5
• Hydrophobic surface: 495.732
• Hydrophilic surface: 142.544

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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