IBS-ZINC03881894

MMsINC code: MMs01871488

• Type: Neutral
• Formula: C₁₉H₂₁NO₆
• SMILES: O1C2C=CC13C(C2C(O)=O)C(=O)N(C3)CCc1cc(OC)c(OC)cc1
• InChI: InChI=1/C19H21NO6/c1-24-12-4-3-11(9-14(12)25-2)6-8-20-10-19-7-5-13(26-19)15(18(22)23)16(19)17(20)21/h3-5,7,9,13,15-16H,6,8,10H2,1-2H3,(H,22,23)/t13-,15-,16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=112.419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.378 g/mol
• logS: -2.19103
• SlogP: 1.11287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0549653
• Sterimol/B1: 2.70124
• Sterimol/B2: 3.49358
• Sterimol/B3: 4.8102
• Sterimol/B4: 7.05285
• Sterimol/L: 18.6581

Surface and Volume Properties

• Accessible surface: 608.937
• Positive charged surface: 430.927
• Negative charged surface: 178.01
• Volume: 328.5
• Hydrophobic surface: 411.92
• Hydrophilic surface: 197.017

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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