ENAMINE-ZINC03498094

MMsINC code: MMs01475084

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₇
• SMILES: O(C)c1cc(C(OCC(=O)NC2CCCc3c2cccc3)=O)c([N+](=O)[O-])cc1OC
• InChI: InChI=1/C21H22N2O7/c1-28-18-10-15(17(23(26)27)11-19(18)29-2)21(25)30-12-20(24)22-16-9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,10-11,16H,5,7,9,12H2,1-2H3,(H,22,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=127.922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.414 g/mol
• logS: -5.49893
• SlogP: 3.05807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708156
• Sterimol/B1: 2.24998
• Sterimol/B2: 2.47113
• Sterimol/B3: 6.41963
• Sterimol/B4: 8.33391
• Sterimol/L: 19.4962

Surface and Volume Properties

• Accessible surface: 686.45
• Positive charged surface: 455.349
• Negative charged surface: 231.101
• Volume: 370.125
• Hydrophobic surface: 530.469
• Hydrophilic surface: 155.981

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 1