NCID-ZINC05724066

MMsINC code: MMs02490847

• Type: Neutral
• Formula: C₃₀H₂₅NO₇
• SMILES: OC=1c2c(cccc2)C(=O)C=1CC1C(=O)C(C(=O)C(=O)Nc2c3cc(O)ccc3ccc2)C(CC1=O)(C)C
• InChI: InChI=1/C30H25NO7/c1-30(2)14-23(33)20(13-21-25(34)17-7-3-4-8-18(17)26(21)35)27(36)24(30)28(37)29(38)31-22-9-5-6-15-10-11-16(32)12-19(15)22/h3-12,20,24,32,34H,13-14H2,1-2H3,(H,31,38)/t20-,24-/m0/s1

Potential Energy
Epot(MMFF94)=138.023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.53 g/mol
• logS: -7.16594
• SlogP: 4.4092
• Reactive groups: 1

Topological Properties

• Globularity: 0.0560178
• Sterimol/B1: 2.30553
• Sterimol/B2: 4.07518
• Sterimol/B3: 4.29155
• Sterimol/B4: 8.32512
• Sterimol/L: 22.9077

Surface and Volume Properties

• Accessible surface: 761.852
• Positive charged surface: 410.898
• Negative charged surface: 340.353
• Volume: 462.5
• Hydrophobic surface: 524.533
• Hydrophilic surface: 237.319

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0