NCID-ZINC05124458

MMsINC code: MMs02443619

• Type: Neutral
• Formula: C₁₉H₂₄O₄
• SMILES: O(C(=O)C)c1cc2c(CCC3C(CCCC23C)(C(O)=O)C)cc1
• InChI: InChI=1/C19H24O4/c1-12(20)23-14-7-5-13-6-8-16-18(2,15(13)11-14)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22)/t16-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=152.621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.397 g/mol
• logS: -4.90067
• SlogP: 3.70677
• Reactive groups: 0

Topological Properties

• Globularity: 0.127642
• Sterimol/B1: 3.51319
• Sterimol/B2: 3.84784
• Sterimol/B3: 4.19516
• Sterimol/B4: 6.42879
• Sterimol/L: 15.0537

Surface and Volume Properties

• Accessible surface: 518.267
• Positive charged surface: 337.127
• Negative charged surface: 181.14
• Volume: 302.875
• Hydrophobic surface: 391.467
• Hydrophilic surface: 126.8

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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