PUBCHEM-ZINC05954532

MMsINC code: MMs03458503

• Type: Neutral
• Formula: C₂₃H₃₀N₂O₄
• SMILES: O(C)c1cc2c3c([nH]c2cc1)C1(C2N(CC3)C(C(C1)C(C2)CC)CO)C(OC)=O
• InChI: InChI=1/C23H30N2O4/c1-4-13-9-20-23(22(27)29-3)11-17(13)19(12-26)25(20)8-7-15-16-10-14(28-2)5-6-18(16)24-21(15)23/h5-6,10,13,17,19-20,24,26H,4,7-9,11-12H2,1-3H3/t13-,17-,19-,20-,23-/m0/s1

Potential Energy
Epot(MMFF94)=146.072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.503 g/mol
• logS: -3.95938
• SlogP: 2.62467
• Reactive groups: 0

Topological Properties

• Globularity: 0.0904976
• Sterimol/B1: 3.80709
• Sterimol/B2: 4.01531
• Sterimol/B3: 5.60273
• Sterimol/B4: 6.65755
• Sterimol/L: 17.6599

Surface and Volume Properties

• Accessible surface: 616.916
• Positive charged surface: 489.753
• Negative charged surface: 122.995
• Volume: 381
• Hydrophobic surface: 524.653
• Hydrophilic surface: 92.263

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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