OTAVA-ZINC06143954

MMsINC code: MMs02607214

• Type: Neutral
• Formula: C₃₀H₃₀N₂O₆
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2ccc(OC)cc2)=C(O)C1=O)c1cc(Oc2ccccc2)ccc1
• InChI: InChI=1/C30H30N2O6/c1-36-23-12-10-21(11-13-23)28(33)26-27(22-6-5-9-25(20-22)38-24-7-3-2-4-8-24)32(30(35)29(26)34)15-14-31-16-18-37-19-17-31/h2-13,20,27,34H,14-19H2,1H3/t27-/m0/s1

Potential Energy
Epot(MMFF94)=157.784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.578 g/mol
• logS: -5.88506
• SlogP: 4.4935
• Reactive groups: 1

Topological Properties

• Globularity: 0.179948
• Sterimol/B1: 2.11061
• Sterimol/B2: 5.02174
• Sterimol/B3: 8.0474
• Sterimol/B4: 10.2578
• Sterimol/L: 17.6732

Surface and Volume Properties

• Accessible surface: 819.551
• Positive charged surface: 555.2
• Negative charged surface: 264.351
• Volume: 489.5
• Hydrophobic surface: 686.698
• Hydrophilic surface: 132.853

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0