OTAVA-ZINC01749960

MMsINC code: MMs02561260

• Type: Neutral
• Formula: C₂₇H₂₉NO₈
• SMILES: O1c2c(ccc(OCC(=O)NC(CC(C)C)C(O)=O)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C
• InChI: InChI=1/C27H29NO8/c1-15(2)11-20(27(31)32)28-24(29)14-35-18-6-7-19-22(13-18)36-16(3)25(26(19)30)17-5-8-21-23(12-17)34-10-4-9-33-21/h5-8,12-13,15,20H,4,9-11,14H2,1-3H3,(H,28,29)(H,31,32)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=152.286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.528 g/mol
• logS: -6.79502
• SlogP: 3.8485
• Reactive groups: 1

Topological Properties

• Globularity: 0.0383429
• Sterimol/B1: 2.41577
• Sterimol/B2: 4.16377
• Sterimol/B3: 5.42352
• Sterimol/B4: 6.82447
• Sterimol/L: 24.2978

Surface and Volume Properties

• Accessible surface: 815.288
• Positive charged surface: 533.977
• Negative charged surface: 281.312
• Volume: 458.375
• Hydrophobic surface: 591.204
• Hydrophilic surface: 224.084

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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