PUBCHEM-ZINC05682597

MMsINC code: MMs03346310

• Type: Neutral
• Formula: C₁₈H₂₁NO₄
• SMILES: O1C2C=CC1C(C(O)=O)C2C(=O)NCCCCc1ccccc1
• InChI: InChI=1/C18H21NO4/c20-17(15-13-9-10-14(23-13)16(15)18(21)22)19-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,9-10,13-16H,4-5,8,11H2,(H,19,20)(H,21,22)/t13-,14+,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=46.1488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.369 g/mol
• logS: -2.76441
• SlogP: 1.77967
• Reactive groups: 0

Topological Properties

• Globularity: 0.0426355
• Sterimol/B1: 2.30524
• Sterimol/B2: 4.10014
• Sterimol/B3: 4.1949
• Sterimol/B4: 4.54128
• Sterimol/L: 18.5741

Surface and Volume Properties

• Accessible surface: 586.937
• Positive charged surface: 374.534
• Negative charged surface: 212.403
• Volume: 307.25
• Hydrophobic surface: 400.849
• Hydrophilic surface: 186.088

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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