COMGENEX-ZINC06765374

MMsINC code: MMs01200848

• Type: Neutral
• Formula: C₂₁H₃₁NO₅
• SMILES: O(CC=C)C1CC(OCc2ccccc2C)(CC(O)C1O)C(=O)NC(C)C
• InChI: InChI=1/C21H31NO5/c1-5-10-26-18-12-21(11-17(23)19(18)24,20(25)22-14(2)3)27-13-16-9-7-6-8-15(16)4/h5-9,14,17-19,23-24H,1,10-13H2,2-4H3,(H,22,25)/t17-,18+,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=109.939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.481 g/mol
• logS: -3.58816
• SlogP: 2.12822
• Reactive groups: 0

Topological Properties

• Globularity: 0.202729
• Sterimol/B1: 3.40409
• Sterimol/B2: 4.45077
• Sterimol/B3: 6.78814
• Sterimol/B4: 7.20706
• Sterimol/L: 17.247

Surface and Volume Properties

• Accessible surface: 670.233
• Positive charged surface: 435.042
• Negative charged surface: 235.192
• Volume: 380.375
• Hydrophobic surface: 468.561
• Hydrophilic surface: 201.672

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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