AURORAFEINCHEMIE-ZINC02105285

MMsINC code: MMs00450104

• Type: Neutral
• Formula: C₂₀H₂₃NO₆
• SMILES: O1c2c(ccc(O)c2C)C(=CC1=O)CC(=O)NCC1CCC(CC1)C(O)=O
• InChI: InChI=1/C20H23NO6/c1-11-16(22)7-6-15-14(9-18(24)27-19(11)15)8-17(23)21-10-12-2-4-13(5-3-12)20(25)26/h6-7,9,12-13,22H,2-5,8,10H2,1H3,(H,21,23)(H,25,26)/t12-,13+

Potential Energy
Epot(MMFF94)=74.8605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.405 g/mol
• logS: -3.41817
• SlogP: 2.40032
• Reactive groups: 0

Topological Properties

• Globularity: 0.0481731
• Sterimol/B1: 2.79956
• Sterimol/B2: 4.53963
• Sterimol/B3: 4.54249
• Sterimol/B4: 5.749
• Sterimol/L: 18.021

Surface and Volume Properties

• Accessible surface: 625.877
• Positive charged surface: 414.862
• Negative charged surface: 211.015
• Volume: 340.75
• Hydrophobic surface: 410.376
• Hydrophilic surface: 215.501

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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