NCID-ZINC05722648

MMsINC code: MMs02489488

• Type: Neutral
• Formula: C₁₈H₁₉ClO₄
• SMILES: Clc1cc(ccc1)\C=C(/C(=O)C1CC(CCC1)C)\C(=O)C(O)=O
• InChI: InChI=1/C18H19ClO4/c1-11-4-2-6-13(8-11)16(20)15(17(21)18(22)23)10-12-5-3-7-14(19)9-12/h3,5,7,9-11,13H,2,4,6,8H2,1H3,(H,22,23)/b15-10-/t11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=83.1742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.799 g/mol
• logS: -5.63642
• SlogP: 3.7725
• Reactive groups: 1

Topological Properties

• Globularity: 0.0903281
• Sterimol/B1: 2.51644
• Sterimol/B2: 3.99279
• Sterimol/B3: 5.41522
• Sterimol/B4: 5.7876
• Sterimol/L: 16.6819

Surface and Volume Properties

• Accessible surface: 561.18
• Positive charged surface: 291.457
• Negative charged surface: 269.723
• Volume: 307.375
• Hydrophobic surface: 415.03
• Hydrophilic surface: 146.15

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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