FDA-ZINC03831142

MMsINC code: MMs01727047

• Type: Neutral
• Formula: C₂₇H₃₄N₂O₇
• SMILES: O(C)c1cc2CC(N(Cc2cc1OC)C(=O)C(NC(CCc1ccccc1)C(OCC)=O)C)C(O)=O
• InChI: InChI=1/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=192.074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.576 g/mol
• logS: -4.56616
• SlogP: 2.85064
• Reactive groups: 0

Topological Properties

• Globularity: 0.0933915
• Sterimol/B1: 2.34263
• Sterimol/B2: 3.03134
• Sterimol/B3: 6.02365
• Sterimol/B4: 11.2732
• Sterimol/L: 21.3076

Surface and Volume Properties

• Accessible surface: 832.081
• Positive charged surface: 592.671
• Negative charged surface: 239.41
• Volume: 478.375
• Hydrophobic surface: 656.44
• Hydrophilic surface: 175.641

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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