PUBCHEM-ZINC04962085

MMsINC code: MMs03186455

• Type: Neutral
• Formula: C₂₀H₂₁NO₄
• SMILES: o1cccc1\C=C\1/Oc2c(ccc(O)c2CN2CC(CCC2)C)C/1=O
• InChI: InChI=1/C20H21NO4/c1-13-4-2-8-21(11-13)12-16-17(22)7-6-15-19(23)18(25-20(15)16)10-14-5-3-9-24-14/h3,5-7,9-10,13,22H,2,4,8,11-12H2,1H3/b18-10+/t13-/m0/s1

Potential Energy
Epot(MMFF94)=89.209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.391 g/mol
• logS: -4.76548
• SlogP: 4.0997
• Reactive groups: 1

Topological Properties

• Globularity: 0.0623362
• Sterimol/B1: 2.19032
• Sterimol/B2: 3.20845
• Sterimol/B3: 4.06845
• Sterimol/B4: 8.99256
• Sterimol/L: 16.4091

Surface and Volume Properties

• Accessible surface: 591.661
• Positive charged surface: 397.717
• Negative charged surface: 193.944
• Volume: 325
• Hydrophobic surface: 500.385
• Hydrophilic surface: 91.276

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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