PUBCHEM-ZINC06155880

MMsINC code: MMs03567790

• Type: Neutral
• Formula: C₂₀H₂₁ClFNO₃
• SMILES: Clc1cc(C(N2CCCC2C(O)=O)c2cc(F)ccc2)c(OCC)cc1
• InChI: InChI=1/C20H21ClFNO3/c1-2-26-18-9-8-14(21)12-16(18)19(13-5-3-6-15(22)11-13)23-10-4-7-17(23)20(24)25/h3,5-6,8-9,11-12,17,19H,2,4,7,10H2,1H3,(H,24,25)/t17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=101.618 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.843 g/mol
• logS: -4.97931
• SlogP: 4.6117
• Reactive groups: 0

Topological Properties

• Globularity: 0.457195
• Sterimol/B1: 2.08055
• Sterimol/B2: 5.47213
• Sterimol/B3: 6.73221
• Sterimol/B4: 9.26816
• Sterimol/L: 12.0719

Surface and Volume Properties

• Accessible surface: 596.709
• Positive charged surface: 349.025
• Negative charged surface: 247.684
• Volume: 343.625
• Hydrophobic surface: 511.603
• Hydrophilic surface: 85.106

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