IBS-ZINC02156912

MMsINC code: MMs01796933

• Type: Ionized
• Formula: C₂₂H₂₈NO₆-
• SMILES: O1c2c(ccc(OC(C(=O)NC(CCCC)C(=O)[O-])C)c2)C(=CC1=O)CCCC
• InChI: InChI=1/C22H29NO6/c1-4-6-8-15-12-20(24)29-19-13-16(10-11-17(15)19)28-14(3)21(25)23-18(22(26)27)9-7-5-2/h10-14,18H,4-9H2,1-3H3,(H,23,25)(H,26,27)/p-1/t14-,18+/m0/s1

Potential Energy
Epot(MMFF94)=75.6115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.467 g/mol
• logS: -7.01293
• SlogP: 2.3714
• Reactive groups: 0

Topological Properties

• Globularity: 0.0525673
• Sterimol/B1: 3.68416
• Sterimol/B2: 4.40817
• Sterimol/B3: 4.66262
• Sterimol/B4: 7.76347
• Sterimol/L: 20.929

Surface and Volume Properties

• Accessible surface: 735.027
• Positive charged surface: 463.556
• Negative charged surface: 271.471
• Volume: 397
• Hydrophobic surface: 485.606
• Hydrophilic surface: 249.421

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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