CHEMDIV-ZINC05379003

MMsINC code: MMs00995983

• Type: Ionized
• Formula: C₂₁H₂₄NO₃-
• SMILES: O=C(NCc1ccccc1)C(Cc1cc(cc(c1)C)C)C(C(=O)[O-])C
• InChI: InChI=1/C21H25NO3/c1-14-9-15(2)11-18(10-14)12-19(16(3)21(24)25)20(23)22-13-17-7-5-4-6-8-17/h4-11,16,19H,12-13H2,1-3H3,(H,22,23)(H,24,25)/p-1/t16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=44.8903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.427 g/mol
• logS: -4.40468
• SlogP: 2.43091
• Reactive groups: 0

Topological Properties

• Globularity: 0.0884904
• Sterimol/B1: 2.00806
• Sterimol/B2: 3.29406
• Sterimol/B3: 4.96511
• Sterimol/B4: 8.4988
• Sterimol/L: 17.4326

Surface and Volume Properties

• Accessible surface: 621.597
• Positive charged surface: 364.379
• Negative charged surface: 257.218
• Volume: 349
• Hydrophobic surface: 509.747
• Hydrophilic surface: 111.85

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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